MiMeDB: Showing metabocard for Kailuin F (MMDBc0018647)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:48:52 UTC

Update Date

2025-10-07 16:06:52 UTC

Metabolite ID

MMDBc0018647

Metabolite Identification

Common Name

Kailuin F

Description

Kailuin F is a flavonoid compound. There is little literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential biological effects.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110482D          

 61 61  0  0  1  0            999 V2000
   -1.2481   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -7.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -8.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -6.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892  -11.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -7.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -8.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -8.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948  -10.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -8.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -9.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -7.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744  -11.6902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3242   -6.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -8.3470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2596   -9.2378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0312  -10.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6058   -6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -7.4101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7267  -11.1851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5722   -8.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426  -10.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154  -10.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -6.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -7.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482  -10.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -9.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -7.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903  -11.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -9.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857  -12.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -6.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -8.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -9.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062  -11.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -9.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -6.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -5.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -6.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369  -10.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -7.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -9.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -8.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790  -10.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -7.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380  -12.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  6  0  0  0
 24 10  1  0  0  0  0
 25  8  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  6  0  0  0
 28 19  1  6  0  0  0
 29 21  1  6  0  0  0
 30 20  1  0  0  0  0
 31 24  1  6  0  0  0
 32 25  1  1  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 32  1  0  0  0  0
 37 31  1  0  0  0  0
 38 27  1  0  0  0  0
 38 30  2  0  0  0  0
 39 28  1  0  0  0  0
 39 36  2  0  0  0  0
 40 29  1  0  0  0  0
 40 33  2  0  0  0  0
 41 31  1  0  0  0  0
 41 34  2  0  0  0  0
 42 32  1  0  0  0  0
 42 35  2  0  0  0  0
 43 21  1  0  0  0  0
 25 44  1  1  0  0  0
 30 45  1  4  0  0  0
 33 46  1  4  0  0  0
 34 47  1  4  0  0  0
 35 48  1  4  0  0  0
 36 49  1  4  0  0  0
 50 37  2  0  0  0  0
 51 26  1  0  0  0  0
 51 37  1  0  0  0  0
 52 15  1  0  0  0  0
 53 16  1  0  0  0  0
 24 54  1  1  0  0  0
 25 55  1  1  0  0  0
 56 26  1  0  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  6  0  0  0
 31 60  1  6  0  0  0
 32 61  1  6  0  0  0
M  END


  Mrv1652305152110482D          

 61 61  0  0  1  0            999 V2000
   -1.2481   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -7.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -8.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -6.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892  -11.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -7.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -8.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -8.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948  -10.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -8.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -9.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -7.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744  -11.6902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3242   -6.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -8.3470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2596   -9.2378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0312  -10.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6058   -6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7267  -11.1851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5722   -8.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426  -10.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154  -10.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -6.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -7.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482  -10.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -9.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -7.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903  -11.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -9.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857  -12.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -6.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -8.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -9.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062  -11.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -9.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -6.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -5.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -6.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369  -10.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3709   -8.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8380  -12.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  6  0  0  0
 24 10  1  0  0  0  0
 25  8  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  6  0  0  0
 28 19  1  6  0  0  0
 29 21  1  6  0  0  0
 30 20  1  0  0  0  0
 31 24  1  6  0  0  0
 32 25  1  1  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 32  1  0  0  0  0
 37 31  1  0  0  0  0
 38 27  1  0  0  0  0
 38 30  2  0  0  0  0
 39 28  1  0  0  0  0
 39 36  2  0  0  0  0
 40 29  1  0  0  0  0
 40 33  2  0  0  0  0
 41 31  1  0  0  0  0
 41 34  2  0  0  0  0
 42 32  1  0  0  0  0
 42 35  2  0  0  0  0
 43 21  1  0  0  0  0
 25 44  1  1  0  0  0
 30 45  1  4  0  0  0
 33 46  1  4  0  0  0
 34 47  1  4  0  0  0
 35 48  1  4  0  0  0
 36 49  1  4  0  0  0
 50 37  2  0  0  0  0
 51 26  1  0  0  0  0
 51 37  1  0  0  0  0
 52 15  1  0  0  0  0
 53 16  1  0  0  0  0
 24 54  1  1  0  0  0
 25 55  1  1  0  0  0
 56 26  1  0  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  6  0  0  0
 31 60  1  6  0  0  0
 32 61  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018647

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CC1([H])CC(O)=N[C@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)O1)[C@@]([H])(C)CC)[C@@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H65N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h15-16,22-29,31-32,43-44H,9-14,17-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/b16-15-/t24-,25+,26?,27+,28+,29-,31-,32-/m0/s1

> <INCHI_KEY>
GHEZHKUKWGKOHT-GUUSHFEPSA-N

> <FORMULA>
C37H65N5O9

> <MOLECULAR_WEIGHT>
723.953

> <EXACT_MASS>
723.478228693

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
79.09997225869023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2Z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
6.605367952943788

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4868484685488927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.001715335430032

> <JCHEM_PKA_STRONGEST_BASIC>
2.04221039394527

> <JCHEM_POLAR_SURFACE_AREA>
229.70999999999995

> <JCHEM_REFRACTIVITY>
195.36500000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2Z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-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      -2.330  -8.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.326 -13.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.494 -13.749   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.082 -15.892   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.920 -19.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.553 -17.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.110 -11.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.286 -21.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.996  -7.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.900 -14.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.338  -8.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.671  -7.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.005  -8.083   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.339  -7.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.672  -8.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.672  -9.623   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.339 -10.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.431 -16.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.910 -16.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.788 -11.412   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.217 -19.576   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.669 -15.279   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.127 -17.604   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.317 -13.249   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.139 -21.822   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.339 -11.933   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.019 -15.581   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.485 -17.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.792 -18.993   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.731 -12.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.743 -13.832   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.356 -20.879   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.801 -16.524   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.733 -16.301   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.999 -20.519   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.149 -19.353   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.535 -12.306   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.864 -13.903   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -0.277 -18.770   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       5.009 -18.050   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.525 -14.775   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       2.782 -21.462   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       6.435 -18.633   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.347 -23.348   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.270 -12.583   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.376 -15.941   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.158 -16.884   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.425 -21.102   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.366 -18.410   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.724 -10.997   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.753 -11.363   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0       7.006  -7.313   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.211  -9.573   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.108 -12.666   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.069 -20.296   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.339 -13.473   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.210 -17.109   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.692 -15.718   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.574 -19.936   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.168 -14.415   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.564 -22.405   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   25                                                            
CONECT    9    1   11                                                       
CONECT   10    2   24                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15   17   53                                                  
CONECT   17   16   26                                                       
CONECT   18   22   27                                                       
CONECT   19   23   28                                                       
CONECT   20   26   30                                                       
CONECT   21   29   43                                                       
CONECT   22    3    4   18                                                  
CONECT   23    5    6   19                                                  
CONECT   24    7   10   31   54                                             
CONECT   25    8   32   44   55                                             
CONECT   26   17   20   51   56                                             
CONECT   27   18   33   38   57                                             
CONECT   28   19   34   39   58                                             
CONECT   29   21   35   40   59                                             
CONECT   30   20   38   45                                                  
CONECT   31   24   37   41   60                                             
CONECT   32   25   36   42   61                                             
CONECT   33   27   40   46                                                  
CONECT   34   28   41   47                                                  
CONECT   35   29   42   48                                                  
CONECT   36   32   39   49                                                  
CONECT   37   31   50   51                                                  
CONECT   38   27   30                                                       
CONECT   39   28   36                                                       
CONECT   40   29   33                                                       
CONECT   41   31   34                                                       
CONECT   42   32   35                                                       
CONECT   43   21                                                            
CONECT   44   25                                                            
CONECT   45   30                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   36                                                            
CONECT   50   37                                                            
CONECT   51   26   37                                                       
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₆₅N₅O₉

Average Mass

723.953

Monoisotopic Mass

723.478228693

IUPAC Name

(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2Z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(/[H])CC1([H])CC(O)=N[C@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)O1)[C@@]([H])(C)CC)[C@@]([H])(C)O

InChI Identifier

InChI=1S/C37H65N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h15-16,22-29,31-32,43-44H,9-14,17-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/b16-15-/t24-,25+,26?,27+,28+,29-,31-,32-/m0/s1

InChI Key

GHEZHKUKWGKOHT-GUUSHFEPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.57	ALOGPS
logP	6.61	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	2.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.71 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.36 m³·mol⁻¹	ChemAxon
Polarizability	79.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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	109.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	93.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	859.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	643.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	845.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	140.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3361.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	105.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	307.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	516.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	46.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	157.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	237.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	9.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	92.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	229.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	562.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1941.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1558.8

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Kailuin F_TMS_1	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	1299.71
Gas Chromatography	Kailuin F_TMS_2	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	1422.82
Gas Chromatography	Kailuin F_TMS_3	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2400.77
Gas Chromatography	Kailuin F_TMS_4	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	459.178
Gas Chromatography	Kailuin F_TMS_5	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2787.38
Gas Chromatography	Kailuin F_TMS_6	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	1436.22
Gas Chromatography	Kailuin F_TMS_7	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2293.28
Gas Chromatography	Kailuin F_TMS_8	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	-472.089
Gas Chromatography	Kailuin F_TMS_9	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	1978.58
Gas Chromatography	Kailuin F_TMS_10	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	1359.43
Gas Chromatography	Kailuin F_TMS_11	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2349.47
Gas Chromatography	Kailuin F_TMS_12	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2020.45
Gas Chromatography	Kailuin F_TMS_13	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	908.672
Gas Chromatography	Kailuin F_TMS_14	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	81.0564
Gas Chromatography	Kailuin F_TMS_15	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	1495.66
Gas Chromatography	Kailuin F_TMS_16	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	3321.86
Gas Chromatography	Kailuin F_TMS_17	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2526.61
Gas Chromatography	Kailuin F_TMS_18	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2020.77
Gas Chromatography	Kailuin F_TMS_19	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2442.02
Gas Chromatography	Kailuin F_TMS_20	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	1830.43
Gas Chromatography	Kailuin F_TMS_21	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	871.636
Gas Chromatography	Kailuin F_TMS_22	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	354.058
Gas Chromatography	Kailuin F_TMS_23	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2202.36
Gas Chromatography	Kailuin F_TMS_24	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	3300.66
Gas Chromatography	Kailuin F_TMS_25	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2334.85
Gas Chromatography	Kailuin F_TMS_26	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	2635.9
Gas Chromatography	Kailuin F_TMS_27	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	1040.32
Gas Chromatography	Kailuin F_TMS_28	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard non polar	2025-10-23	1206.29
Gas Chromatography	Kailuin F_TMS_1	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	-571.458
Gas Chromatography	Kailuin F_TMS_2	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1637.73
Gas Chromatography	Kailuin F_TMS_3	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2591.43
Gas Chromatography	Kailuin F_TMS_4	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1421.98
Gas Chromatography	Kailuin F_TMS_5	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2589.59
Gas Chromatography	Kailuin F_TMS_6	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2101.51
Gas Chromatography	Kailuin F_TMS_7	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1032.42
Gas Chromatography	Kailuin F_TMS_8	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2490.87
Gas Chromatography	Kailuin F_TMS_9	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2876.08
Gas Chromatography	Kailuin F_TMS_10	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2197.8
Gas Chromatography	Kailuin F_TMS_11	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1371.64
Gas Chromatography	Kailuin F_TMS_12	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1150.73
Gas Chromatography	Kailuin F_TMS_13	CCCCCC/C=C\CC1CC(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1994.38
Gas Chromatography	Kailuin F_TMS_14	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2770.58
Gas Chromatography	Kailuin F_TMS_15	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2619.51
Gas Chromatography	Kailuin F_TMS_16	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2134.06
Gas Chromatography	Kailuin F_TMS_17	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1933.13
Gas Chromatography	Kailuin F_TMS_18	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2914.74
Gas Chromatography	Kailuin F_TMS_19	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2592.84
Gas Chromatography	Kailuin F_TMS_20	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1118.97
Gas Chromatography	Kailuin F_TMS_21	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	3528.68
Gas Chromatography	Kailuin F_TMS_22	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO[Si](C)(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	-468.907
Gas Chromatography	Kailuin F_TMS_23	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2259.98
Gas Chromatography	Kailuin F_TMS_24	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1443.36
Gas Chromatography	Kailuin F_TMS_25	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2854.97
Gas Chromatography	Kailuin F_TMS_26	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	2101.66
Gas Chromatography	Kailuin F_TMS_27	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O[Si](C)(C)C)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	1758.21
Gas Chromatography	Kailuin F_TMS_28	CCCCCC/C=C\CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O[Si](C)(C)C)C(O)=N[C@H](CC(C)C)C(O[Si](C)(C)C)=N[C@@H]([C@@H](C)CC)C(=O)O1	standard polar	2025-10-23	-6.43939

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
Bacteria	Proteobacteria	1		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

29215336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71519326

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 Kailuin F (MMDBc0018647)

MOL for #<Metabolite:0x00007fc953a41c48>

3D MOL for #<Metabolite:0x00007fc953a41c48>

3D SDF for #<Metabolite:0x00007fc953a41c48>

3D-SDF for #<Metabolite:0x00007fc953a41c48>

PDB for #<Metabolite:0x00007fc953a41c48>

3D PDB for #<Metabolite:0x00007fc953a41c48>

SMILES for #<Metabolite:0x00007fc953a41c48>

INCHI for #<Metabolite:0x00007fc953a41c48>

Structure for #<Metabolite:0x00007fc953a41c48>

3D Structure for #<Metabolite:0x00007fc953a41c48>