MiMeDB: Showing metabocard for Glysperin C (MMDBc0021033)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 11:09:39 UTC

Update Date

2025-10-07 16:07:08 UTC

Metabolite ID

MMDBc0021033

Metabolite Identification

Common Name

Glysperin C

Description

Glysperin C is a glycoside, specifically a metabolite that features D-glucose substituting the exoenohexose moiety found in glysperin A (PMID:7275818 ). Its chemical structure comprises a glycosidic bond linking D-glucose to a core aglycone, which contributes to its unique properties and potential biological activities. In terms of biochemical pathways, glysperin C may be involved in various metabolic processes, including carbohydrate metabolism and energy production, as it contains a sugar moiety that can participate in glycosylation reactions. Such pathways are critical for cellular functions and may influence the synthesis of other metabolites. The presence of D-glucose in glysperin C suggests potential interactions with enzymes that recognize glucose, possibly affecting signaling pathways or metabolic routes that utilize glucose as a substrate. Understanding the chemical structure and the pathways involving glysperin C can provide insights into its role in metabolism and its potential applications in biomedical research.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152113092D          

 90 94  0  0  1  0            999 V2000
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    7.8556    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0  0  0  0
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M  END


  Mrv1652305152113092D          

 90 94  0  0  1  0            999 V2000
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  -11.2625    8.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   11.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    9.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1366    7.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   10.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1131    6.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191    8.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    7.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3951    6.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2323    9.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655    9.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7776    7.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    9.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3884    8.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2390    7.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3161    7.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0830    8.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6282    6.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3228    5.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    8.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107    7.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4722    7.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   10.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    8.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    6.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1668    6.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   10.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    8.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  1  0  0  0
 23  8  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 24 11  1  0  0  0  0
 25 18  1  1  0  0  0
 26 19  1  6  0  0  0
 27 20  1  6  0  0  0
 28 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
 36 26  1  0  0  0  0
 36 32  1  0  0  0  0
 37 27  1  0  0  0  0
 37 34  1  0  0  0  0
 38 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 21  1  0  0  0  0
 40 23  1  0  0  0  0
 41 29  1  0  0  0  0
 42 33  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 12  1  0  0  0  0
 21 46  1  1  0  0  0
 28 47  1  1  0  0  0
 48 13  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 49 16  1  0  0  0  0
 50 17  1  0  0  0  0
 50 40  1  0  0  0  0
 29 51  1  1  0  0  0
 51 39  2  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 30 55  1  6  0  0  0
 31 56  1  6  0  0  0
 32 57  1  1  0  0  0
 33 58  1  6  0  0  0
 34 59  1  6  0  0  0
 35 60  1  6  0  0  0
 39 61  1  4  0  0  0
 62 40  2  0  0  0  0
 63 22  1  0  0  0  0
 63 41  1  0  0  0  0
 64 24  1  0  0  0  0
 43 64  1  6  0  0  0
 65 25  1  0  0  0  0
 65 44  1  0  0  0  0
 66 26  1  0  0  0  0
 66 42  1  0  0  0  0
 67 27  1  0  0  0  0
 67 43  1  0  0  0  0
 36 68  1  6  0  0  0
 41 68  1  6  0  0  0
 37 69  1  1  0  0  0
 44 69  1  1  0  0  0
 38 70  1  6  0  0  0
 42 70  1  1  0  0  0
 21 71  1  1  0  0  0
 22 72  1  6  0  0  0
 25 73  1  6  0  0  0
 26 74  1  1  0  0  0
 27 75  1  1  0  0  0
 28 76  1  6  0  0  0
 29 77  1  6  0  0  0
 30 78  1  1  0  0  0
 31 79  1  6  0  0  0
 32 80  1  6  0  0  0
 33 81  1  1  0  0  0
 34 82  1  1  0  0  0
 35 83  1  1  0  0  0
 36 84  1  6  0  0  0
 37 85  1  1  0  0  0
 38 86  1  6  0  0  0
 41 87  1  1  0  0  0
 42 88  1  6  0  0  0
 43 89  1  1  0  0  0
 44 90  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0021033

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(N)C(O)=N[C@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(CO)O[C@@]([H])(O[C@@]3([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]4([H])[C@]([H])(CO)O[C@]([H])(OC5=CC=C(C=C5)C(=O)NCCCNCCCCNCCCCN)[C@]4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(C)[C@]([H])(N)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C44H77N7O19/c1-21(46)39(61)51-29-31(56)28(47)22(2)63-41(29)68-36-26(19-53)66-42(33(58)32(36)57)70-38-30(55)25(18-52)65-44(35(38)60)69-37-27(20-54)67-43(34(37)59)64-24-10-8-23(9-11-24)40(62)50-17-7-16-49-15-6-5-14-48-13-4-3-12-45/h8-11,21-22,25-38,41-44,48-49,52-60H,3-7,12-20,45-47H2,1-2H3,(H,50,62)(H,51,61)/t21-,22-,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38+,41-,42+,43+,44+/m1/s1

> <INCHI_KEY>
RHNHFMNAFLYIKD-QKYJHUFASA-N

> <FORMULA>
C44H77N7O19

> <MOLECULAR_WEIGHT>
1008.13

> <EXACT_MASS>
1007.527423287

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
106.4344240670202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-N-[(2R,3S,4S,5R,6R)-5-amino-2-{[(2S,3R,4R,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R)-5-(4-{[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]carbamoyl}phenoxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl]propanimidic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-8.192151509878858

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.079052565640623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2961627496782957

> <JCHEM_PKA_STRONGEST_BASIC>
11.003401537166127

> <JCHEM_POLAR_SURFACE_AREA>
419.72000000000014

> <JCHEM_REFRACTIVITY>
242.31020000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-N-[(2R,3S,4S,5R,6R)-5-amino-2-{[(2S,3R,4R,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R)-5-(4-{[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]carbamoyl}phenoxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl]propanimidic acid

> <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     -27.497  10.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.302  18.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.998  18.252   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.664  17.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.329  17.482   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.995  18.252   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.661  18.252   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.674  19.792   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.008  17.482   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.008  20.562   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.341  18.252   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.331  17.482   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.330  18.252   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.663  18.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.662  17.482   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.994  17.482   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.327  17.482   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -15.176  18.703   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -19.492  15.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.978  19.435   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.966  10.864   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -21.929  16.653   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.674  18.252   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.341  19.792   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.271  17.457   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.587  14.322   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.446  19.274   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -23.460  16.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -23.181  13.839   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.897  16.051   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.086  15.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.308  11.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.776  11.830   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.170  18.261   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.460  14.966   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.213  12.915   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.676  17.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.992  14.805   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.339  12.271   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.340  17.482   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.650  14.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.150  13.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.009  19.792   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.834  16.373   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      18.665  18.252   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -25.060   9.618   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -24.365  17.738   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      11.996  17.482   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       5.328  18.252   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -0.007  18.252   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -23.808  12.432   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0     -14.550  20.110   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -18.865  16.975   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -12.604  20.842   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -16.429  15.890   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -25.618  14.924   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -18.934  10.262   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -15.871  10.584   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -7.025  17.230   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -11.555  13.720   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -26.244  13.517   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.340  15.942   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -21.023  15.407   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.675  20.562   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -12.739  17.618   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -17.055  14.483   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -9.416  20.419   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -20.745  12.754   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -10.302  16.534   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -14.618  13.398   0.000  0.00  0.00           O+0
HETATM   71  H   UNK     0     -26.871  12.110   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0     -22.834  17.899   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0     -15.802  17.297   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0     -20.118  14.161   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.285  17.983   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0     -24.992  16.331   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -24.713  13.678   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0     -15.523  14.644   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0     -22.555  15.246   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0     -19.839  11.508   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0     -17.403  10.423   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.568  16.773   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -13.087  13.559   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -17.681  13.076   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.050  19.347   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -13.366  16.212   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -22.276  12.593   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0     -15.245  11.991   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.717  18.953   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.929  15.127   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    4   12                                                       
CONECT    4    3   13                                                       
CONECT    5    6   14                                                       
CONECT    6    5   15                                                       
CONECT    7   16   17                                                       
CONECT    8   10   23                                                       
CONECT    9   11   23                                                       
CONECT   10    8   24                                                       
CONECT   11    9   24                                                       
CONECT   12    3   45                                                       
CONECT   13    4   48                                                       
CONECT   14    5   48                                                       
CONECT   15    6   49                                                       
CONECT   16    7   49                                                       
CONECT   17    7   50                                                       
CONECT   18   25   52                                                       
CONECT   19   26   53                                                       
CONECT   20   27   54                                                       
CONECT   21    1   39   46   71                                             
CONECT   22    2   28   63   72                                             
CONECT   23    8    9   40                                                  
CONECT   24   10   11   64                                                  
CONECT   25   18   30   65   73                                             
CONECT   26   19   36   66   74                                             
CONECT   27   20   37   67   75                                             
CONECT   28   22   31   47   76                                             
CONECT   29   31   41   51   77                                             
CONECT   30   25   38   55   78                                             
CONECT   31   28   29   56   79                                             
CONECT   32   33   36   57   80                                             
CONECT   33   32   42   58   81                                             
CONECT   34   37   43   59   82                                             
CONECT   35   38   44   60   83                                             
CONECT   36   26   32   68   84                                             
CONECT   37   27   34   69   85                                             
CONECT   38   30   35   70   86                                             
CONECT   39   21   51   61                                                  
CONECT   40   23   50   62                                                  
CONECT   41   29   63   68   87                                             
CONECT   42   33   66   70   88                                             
CONECT   43   34   64   67   89                                             
CONECT   44   35   65   69   90                                             
CONECT   45   12                                                            
CONECT   46   21                                                            
CONECT   47   28                                                            
CONECT   48   13   14                                                       
CONECT   49   15   16                                                       
CONECT   50   17   40                                                       
CONECT   51   29   39                                                       
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   22   41                                                       
CONECT   64   24   43                                                       
CONECT   65   25   44                                                       
CONECT   66   26   42                                                       
CONECT   67   27   43                                                       
CONECT   68   36   41                                                       
CONECT   69   37   44                                                       
CONECT   70   38   42                                                       
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

Synonyms

Value	Source
(2R)-2-Amino-N-[(2R,3S,4S,5R,6R)-5-amino-2-{[(2S,3R,4R,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R)-5-(4-{[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]carbamoyl}phenoxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl]propanimidate	Generator

Molecular Formula

C₄₄H₇₇N₇O₁₉

Average Mass

1008.13

Monoisotopic Mass

1007.527423287

IUPAC Name

(2R)-2-amino-N-[(2R,3S,4S,5R,6R)-5-amino-2-{[(2S,3R,4R,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R)-5-(4-{[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]carbamoyl}phenoxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl]propanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(N)C(O)=N[C@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(CO)O[C@@]([H])(O[C@@]3([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]4([H])[C@]([H])(CO)O[C@]([H])(OC5=CC=C(C=C5)C(=O)NCCCNCCCCNCCCCN)[C@]4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(C)[C@]([H])(N)[C@]1([H])O

InChI Identifier

InChI=1S/C44H77N7O19/c1-21(46)39(61)51-29-31(56)28(47)22(2)63-41(29)68-36-26(19-53)66-42(33(58)32(36)57)70-38-30(55)25(18-52)65-44(35(38)60)69-37-27(20-54)67-43(34(37)59)64-24-10-8-23(9-11-24)40(62)50-17-7-16-49-15-6-5-14-48-13-4-3-12-45/h8-11,21-22,25-38,41-44,48-49,52-60H,3-7,12-20,45-47H2,1-2H3,(H,50,62)(H,51,61)/t21-,22-,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38+,41-,42+,43+,44+/m1/s1

InChI Key

RHNHFMNAFLYIKD-QKYJHUFASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzoic acid or derivatives
Benzamide
Phenoxy compound
Phenol ether
Benzoyl
Benzenoid
Oxane
Monocyclic benzene moiety
Tetrahydrofuran
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-8.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	11	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	419.72 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	242.31 m³·mol⁻¹	ChemAxon
Polarizability	106.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
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
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	931.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	878.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	146.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	462.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	513.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	283.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	567.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	2030.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	270.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	227.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1560.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	265.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	88.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	829.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	1510.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	99.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	592.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	878.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	878.0

Retention Indices

Not Available

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/Eubacteria	Firmicutes	1	Human	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

78443097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589103

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 Glysperin C (MMDBc0021033)

MOL for #<Metabolite:0x00007f9acea85b90>

3D MOL for #<Metabolite:0x00007f9acea85b90>

3D SDF for #<Metabolite:0x00007f9acea85b90>

3D-SDF for #<Metabolite:0x00007f9acea85b90>

PDB for #<Metabolite:0x00007f9acea85b90>

3D PDB for #<Metabolite:0x00007f9acea85b90>

SMILES for #<Metabolite:0x00007f9acea85b90>

INCHI for #<Metabolite:0x00007f9acea85b90>

Structure for #<Metabolite:0x00007f9acea85b90>

3D Structure for #<Metabolite:0x00007f9acea85b90>