MiMeDB: Showing metabocard for Fumigatoside D (MMDBc0018851)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:00:17 UTC

Update Date

2025-10-07 16:06:53 UTC

Metabolite ID

MMDBc0018851

Metabolite Identification

Common Name

Fumigatoside D

Description

Fumigatoside D is a secondary metabolite belonging to the class of polyketides. There is limited literature available on this compound, with few studies detailing its properties and biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111002D          

 53 59  0  0  1  0            999 V2000
   -0.0670    8.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    2.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    4.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    6.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    7.3820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1827    3.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3857    5.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    3.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    6.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    5.8031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7578    5.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4372    5.8705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6186    5.9729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1206    5.3151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2576    6.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    6.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    4.5550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1184    3.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4606    4.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1098    7.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    6.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    3.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    5.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    3.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    4.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    6.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    6.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    5.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    6.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    5.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    4.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    7.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    2.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    5.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    5.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165    6.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    5.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    4.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    3.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    3.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  1  0  0  0
 14  2  1  6  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  1  0  0  0
 20 12  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 23  1  0  0  0  0
 30 11  1  6  0  0  0
 30 16  1  0  0  0  0
 30 29  1  0  0  0  0
 31 13  1  0  0  0  0
 31 25  2  0  0  0  0
 32 17  1  0  0  0  0
 32 24  2  0  0  0  0
 33 14  1  0  0  0  0
 28 33  1  6  0  0  0
 33 29  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 34 27  1  0  0  0  0
 35 18  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36 12  1  0  0  0  0
 21 37  1  1  0  0  0
 22 38  1  1  0  0  0
 23 39  1  1  0  0  0
 40 25  1  0  0  0  0
 41 26  2  0  0  0  0
 42 27  2  0  0  0  0
 30 43  1  1  0  0  0
 44 20  1  0  0  0  0
 44 28  1  0  0  0  0
 13 45  1  6  0  0  0
 14 46  1  1  0  0  0
 19 47  1  6  0  0  0
 20 48  1  1  0  0  0
 21 49  1  6  0  0  0
 22 50  1  1  0  0  0
 23 51  1  6  0  0  0
 28 52  1  1  0  0  0
 29 53  1  1  0  0  0
M  END


  Mrv1652305152111002D          

 53 59  0  0  1  0            999 V2000
   -0.0670    8.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    5.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    2.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    4.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    6.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    7.3820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1827    3.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3857    5.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    3.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    6.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    5.8031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7578    5.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4372    5.8705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6186    5.9729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1206    5.3151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2576    6.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    6.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    4.5550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1184    3.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4606    4.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1098    7.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    6.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    3.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    5.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    3.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    4.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    6.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    6.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    5.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    6.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    5.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    4.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    7.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    2.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    5.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    5.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165    6.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    5.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    4.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    3.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    3.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  1  0  0  0
 14  2  1  6  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  1  0  0  0
 20 12  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 23  1  0  0  0  0
 30 11  1  6  0  0  0
 30 16  1  0  0  0  0
 30 29  1  0  0  0  0
 31 13  1  0  0  0  0
 31 25  2  0  0  0  0
 32 17  1  0  0  0  0
 32 24  2  0  0  0  0
 33 14  1  0  0  0  0
 28 33  1  6  0  0  0
 33 29  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 34 27  1  0  0  0  0
 35 18  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36 12  1  0  0  0  0
 21 37  1  1  0  0  0
 22 38  1  1  0  0  0
 23 39  1  1  0  0  0
 40 25  1  0  0  0  0
 41 26  2  0  0  0  0
 42 27  2  0  0  0  0
 30 43  1  1  0  0  0
 44 20  1  0  0  0  0
 44 28  1  0  0  0  0
 13 45  1  6  0  0  0
 14 46  1  1  0  0  0
 19 47  1  6  0  0  0
 20 48  1  1  0  0  0
 21 49  1  6  0  0  0
 22 50  1  1  0  0  0
 23 51  1  6  0  0  0
 28 52  1  1  0  0  0
 29 53  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018851

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C)N([C@@]2([H])N(C1=O)C1=CC=CC=C1[C@@]2(O)C[C@]1([H])N2C(=O)C3=CC=CC=C3N=C2[C@]([H])(C)N=C1O)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C30H33N5O9/c1-13-24-32-17-9-5-3-7-15(17)27(42)34(24)19(25(40)31-13)11-30(43)16-8-4-6-10-18(16)35-26(41)14(2)33(29(30)35)28-23(39)22(38)21(37)20(12-36)44-28/h3-10,13-14,19-23,28-29,36-39,43H,11-12H2,1-2H3,(H,31,40)/t13-,14-,19-,20+,21+,22-,23+,28+,29-,30-/m0/s1

> <INCHI_KEY>
VCGAKVDKXANVTK-JZUNSPIXSA-N

> <FORMULA>
C30H33N5O9

> <MOLECULAR_WEIGHT>
607.62

> <EXACT_MASS>
607.227827663

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.93019151109732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,9S,9aS)-9-hydroxy-9-{[(1S,4S)-3-hydroxy-1-methyl-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.7755950364604548

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.323386695189551

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9818356852597727

> <JCHEM_PKA_STRONGEST_BASIC>
2.331218622157094

> <JCHEM_POLAR_SURFACE_AREA>
199.18999999999997

> <JCHEM_REFRACTIVITY>
152.98550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,9S,9aS)-9-hydroxy-9-{[(1S,4S)-3-hydroxy-1-methyl-6-oxo-1H,4H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H,9aH-imidazo[1,2-a]indol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.125  15.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.529   5.296   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.139   9.634   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.956   6.580   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.586  11.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.509   5.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.639   9.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.903   7.704   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.533  12.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.010   4.757   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.913   9.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.543   9.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.572  13.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.074   5.801   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.587  10.408   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.404   7.354   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.033  11.882   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.043   5.881   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.466  10.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.015   9.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.416  10.958   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.888  11.149   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.958   9.922   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.481  12.656   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.519  11.956   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.811   4.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.087  10.058   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.557   8.503   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.088   7.305   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.860   8.235   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -2.072  13.430   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       1.981  13.006   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -3.627   7.275   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.034  11.182   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -1.583   5.850   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      -9.141   7.929   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.346  12.186   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.289  12.568   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.430  10.113   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.018  11.606   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.780   3.381   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.640   8.585   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.148   9.399   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.085   8.311   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0       0.928  14.130   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.285   4.276   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.413   9.708   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.944  10.767   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.818  12.377   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.487   9.730   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.029   8.694   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.155   7.084   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.614   6.858   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   17                                                       
CONECT   10    6   18                                                       
CONECT   11   19   30                                                       
CONECT   12   20   36                                                       
CONECT   13    1   24   31   45                                             
CONECT   14    2   26   33   46                                             
CONECT   15    7   17   27                                                  
CONECT   16    8   18   30                                                  
CONECT   17    9   15   32                                                  
CONECT   18   10   16   35                                                  
CONECT   19   11   25   34   47                                             
CONECT   20   12   21   44   48                                             
CONECT   21   20   22   37   49                                             
CONECT   22   21   23   38   50                                             
CONECT   23   22   28   39   51                                             
CONECT   24   13   32   34                                                  
CONECT   25   19   31   40                                                  
CONECT   26   14   35   41                                                  
CONECT   27   15   34   42                                                  
CONECT   28   23   33   44   52                                             
CONECT   29   30   33   35   53                                             
CONECT   30   11   16   29   43                                             
CONECT   31   13   25                                                       
CONECT   32   17   24                                                       
CONECT   33   14   28   29                                                  
CONECT   34   19   24   27                                                  
CONECT   35   18   26   29                                                  
CONECT   36   12                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   30                                                            
CONECT   44   20   28                                                       
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₃₃N₅O₉

Average Mass

607.62

Monoisotopic Mass

607.227827663

IUPAC Name

(2S,9S,9aS)-9-hydroxy-9-{[(1S,4S)-3-hydroxy-1-methyl-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one

Traditional Name

(2S,9S,9aS)-9-hydroxy-9-{[(1S,4S)-3-hydroxy-1-methyl-6-oxo-1H,4H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H,9aH-imidazo[1,2-a]indol-3-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)N([C@@]2([H])N(C1=O)C1=CC=CC=C1[C@@]2(O)C[C@]1([H])N2C(=O)C3=CC=CC=C3N=C2[C@]([H])(C)N=C1O)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C30H33N5O9/c1-13-24-32-17-9-5-3-7-15(17)27(42)34(24)19(25(40)31-13)11-30(43)16-8-4-6-10-18(16)35-26(41)14(2)33(29(30)35)28-23(39)22(38)21(37)20(12-36)44-28/h3-10,13-14,19-23,28-29,36-39,43H,11-12H2,1-2H3,(H,31,40)/t13-,14-,19-,20+,21+,22-,23+,28+,29-,30-/m0/s1

InChI Key

VCGAKVDKXANVTK-JZUNSPIXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
Diazanaphthalene
Quinazoline
Alpha-amino acid or derivatives
Indole or derivatives
Pyrimidone
Benzenoid
Pyrimidine
Oxane
Monosaccharide
Imidazolidinone
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Tertiary alcohol
Imidazolidine
Secondary alcohol
Lactam
Hemiaminal
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-0.78	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	2.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	199.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	152.99 m³·mol⁻¹	ChemAxon
Polarizability	59.93 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	303.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	121.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	368.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	487.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	334.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	178.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1925.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	97.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	345.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	186.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	162.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	156.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	115.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	174.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	290.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	85.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	331.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1624.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	722.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Fumigatoside D_TMS_1	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1492.81
Gas Chromatography	Fumigatoside D_TMS_2	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	3049.49
Gas Chromatography	Fumigatoside D_TMS_3	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1827.86
Gas Chromatography	Fumigatoside D_TMS_4	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2730.54
Gas Chromatography	Fumigatoside D_TMS_5	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2637.0
Gas Chromatography	Fumigatoside D_TMS_6	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1799.19
Gas Chromatography	Fumigatoside D_TMS_7	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1108.06
Gas Chromatography	Fumigatoside D_TMS_8	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2156.1
Gas Chromatography	Fumigatoside D_TMS_9	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1799.49
Gas Chromatography	Fumigatoside D_TMS_10	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2653.01
Gas Chromatography	Fumigatoside D_TMS_11	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1166.16
Gas Chromatography	Fumigatoside D_TMS_12	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2046.76
Gas Chromatography	Fumigatoside D_TMS_13	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	3242.5
Gas Chromatography	Fumigatoside D_TMS_14	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2361.83
Gas Chromatography	Fumigatoside D_TMS_15	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	-25.5258
Gas Chromatography	Fumigatoside D_TMS_16	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2634.51
Gas Chromatography	Fumigatoside D_TMS_17	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1684.59
Gas Chromatography	Fumigatoside D_TMS_18	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	3438.16
Gas Chromatography	Fumigatoside D_TMS_19	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1291.67
Gas Chromatography	Fumigatoside D_TMS_20	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2028.04
Gas Chromatography	Fumigatoside D_TMS_21	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1311.66
Gas Chromatography	Fumigatoside D_TMS_22	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2934.98
Gas Chromatography	Fumigatoside D_TMS_23	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2450.68
Gas Chromatography	Fumigatoside D_TMS_24	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1955.35
Gas Chromatography	Fumigatoside D_TMS_25	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1986.61
Gas Chromatography	Fumigatoside D_TMS_26	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	3695.47
Gas Chromatography	Fumigatoside D_TMS_27	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	3967.68
Gas Chromatography	Fumigatoside D_TMS_28	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	750.845
Gas Chromatography	Fumigatoside D_TMS_29	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2598.65
Gas Chromatography	Fumigatoside D_TMS_30	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2468.46
Gas Chromatography	Fumigatoside D_TMS_31	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	3379.86
Gas Chromatography	Fumigatoside D_TMS_32	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2476.24
Gas Chromatography	Fumigatoside D_TMS_33	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2138.82
Gas Chromatography	Fumigatoside D_TMS_34	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2834.04
Gas Chromatography	Fumigatoside D_TMS_35	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1782.36
Gas Chromatography	Fumigatoside D_TMS_36	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	485.478
Gas Chromatography	Fumigatoside D_TMS_37	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2113.7
Gas Chromatography	Fumigatoside D_TMS_38	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1378.24
Gas Chromatography	Fumigatoside D_TMS_39	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2951.94
Gas Chromatography	Fumigatoside D_TMS_40	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2372.88
Gas Chromatography	Fumigatoside D_TMS_41	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2052.91
Gas Chromatography	Fumigatoside D_TMS_42	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1837.89
Gas Chromatography	Fumigatoside D_TMS_43	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2452.6
Gas Chromatography	Fumigatoside D_TMS_44	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	186.597
Gas Chromatography	Fumigatoside D_TMS_45	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	4150.61
Gas Chromatography	Fumigatoside D_TMS_46	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1155.37
Gas Chromatography	Fumigatoside D_TMS_47	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2244.68
Gas Chromatography	Fumigatoside D_TMS_48	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	710.011
Gas Chromatography	Fumigatoside D_TMS_49	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2095.24
Gas Chromatography	Fumigatoside D_TMS_50	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2319.6
Gas Chromatography	Fumigatoside D_TMS_51	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2109.0
Gas Chromatography	Fumigatoside D_TMS_52	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	3277.72
Gas Chromatography	Fumigatoside D_TMS_53	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1793.82
Gas Chromatography	Fumigatoside D_TMS_54	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2471.72
Gas Chromatography	Fumigatoside D_TMS_55	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	1496.58
Gas Chromatography	Fumigatoside D_TMS_56	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard non polar	2025-10-23	2268.92
Gas Chromatography	Fumigatoside D_TMS_1	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2480.38
Gas Chromatography	Fumigatoside D_TMS_2	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1528.63
Gas Chromatography	Fumigatoside D_TMS_3	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	537.462
Gas Chromatography	Fumigatoside D_TMS_4	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1568.89
Gas Chromatography	Fumigatoside D_TMS_5	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2147.1
Gas Chromatography	Fumigatoside D_TMS_6	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1737.7
Gas Chromatography	Fumigatoside D_TMS_7	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2550.06
Gas Chromatography	Fumigatoside D_TMS_8	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	3597.67
Gas Chromatography	Fumigatoside D_TMS_9	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	434.06
Gas Chromatography	Fumigatoside D_TMS_10	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	596.957
Gas Chromatography	Fumigatoside D_TMS_11	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2755.21
Gas Chromatography	Fumigatoside D_TMS_12	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1274.49
Gas Chromatography	Fumigatoside D_TMS_13	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2611.81
Gas Chromatography	Fumigatoside D_TMS_14	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2572.47
Gas Chromatography	Fumigatoside D_TMS_15	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2892.23
Gas Chromatography	Fumigatoside D_TMS_16	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1634.14
Gas Chromatography	Fumigatoside D_TMS_17	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	3129.32
Gas Chromatography	Fumigatoside D_TMS_18	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2409.92
Gas Chromatography	Fumigatoside D_TMS_19	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2562.9
Gas Chromatography	Fumigatoside D_TMS_20	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1886.5
Gas Chromatography	Fumigatoside D_TMS_21	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2150.82
Gas Chromatography	Fumigatoside D_TMS_22	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	3082.95
Gas Chromatography	Fumigatoside D_TMS_23	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1331.07
Gas Chromatography	Fumigatoside D_TMS_24	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1386.68
Gas Chromatography	Fumigatoside D_TMS_25	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2295.1
Gas Chromatography	Fumigatoside D_TMS_26	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2440.57
Gas Chromatography	Fumigatoside D_TMS_27	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	594.711
Gas Chromatography	Fumigatoside D_TMS_28	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1478.4
Gas Chromatography	Fumigatoside D_TMS_29	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1459.24
Gas Chromatography	Fumigatoside D_TMS_30	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	3072.45
Gas Chromatography	Fumigatoside D_TMS_31	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1022.0
Gas Chromatography	Fumigatoside D_TMS_32	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1271.24
Gas Chromatography	Fumigatoside D_TMS_33	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	3303.21
Gas Chromatography	Fumigatoside D_TMS_34	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1652.98
Gas Chromatography	Fumigatoside D_TMS_35	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1837.52
Gas Chromatography	Fumigatoside D_TMS_36	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2900.0
Gas Chromatography	Fumigatoside D_TMS_37	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2307.74
Gas Chromatography	Fumigatoside D_TMS_38	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2258.17
Gas Chromatography	Fumigatoside D_TMS_39	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1687.02
Gas Chromatography	Fumigatoside D_TMS_40	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1886.33
Gas Chromatography	Fumigatoside D_TMS_41	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	3371.4
Gas Chromatography	Fumigatoside D_TMS_42	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2667.18
Gas Chromatography	Fumigatoside D_TMS_43	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1879.18
Gas Chromatography	Fumigatoside D_TMS_44	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2356.16
Gas Chromatography	Fumigatoside D_TMS_45	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2124.09
Gas Chromatography	Fumigatoside D_TMS_46	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	3542.47
Gas Chromatography	Fumigatoside D_TMS_47	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1984.79
Gas Chromatography	Fumigatoside D_TMS_48	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1482.97
Gas Chromatography	Fumigatoside D_TMS_49	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1929.15
Gas Chromatography	Fumigatoside D_TMS_50	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1744.97
Gas Chromatography	Fumigatoside D_TMS_51	C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	1030.05
Gas Chromatography	Fumigatoside D_TMS_52	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2902.67
Gas Chromatography	Fumigatoside D_TMS_53	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2396.05
Gas Chromatography	Fumigatoside D_TMS_54	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	3742.1
Gas Chromatography	Fumigatoside D_TMS_55	C[C@@H]1N=C(O[Si](C)(C)C)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2164.31
Gas Chromatography	Fumigatoside D_TMS_56	C[C@@H]1N=C(O)[C@H](C[C@]2(O)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O	standard polar	2025-10-23	2075.21

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438523

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122227489

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Fumigatoside D (MMDBc0018851)

MOL for #<Metabolite:0x00007f9ac0ce1730>

3D MOL for #<Metabolite:0x00007f9ac0ce1730>

3D SDF for #<Metabolite:0x00007f9ac0ce1730>

3D-SDF for #<Metabolite:0x00007f9ac0ce1730>

PDB for #<Metabolite:0x00007f9ac0ce1730>

3D PDB for #<Metabolite:0x00007f9ac0ce1730>

SMILES for #<Metabolite:0x00007f9ac0ce1730>

INCHI for #<Metabolite:0x00007f9ac0ce1730>

Structure for #<Metabolite:0x00007f9ac0ce1730>

3D Structure for #<Metabolite:0x00007f9ac0ce1730>