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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:16:00 UTC

Update Date

2021-09-23 19:16:00 UTC

HMDB ID

HMDB0302630

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 6-C-glucosyl-8-C-arabinoside

Description

CHEBI:136613 belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on CHEBI:136613.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241220372D          

 51 56  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
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 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 46  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 38  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 40 41  1  0  0  0  0
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 43 49  1  1  0  0  0
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 44 48  1  6  0  0  0
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 45 47  1  1  0  0  0
 49 50  1  0  0  0  0
 15 51  1  0  0  0  0
 36 51  1  1  0  0  0
M  END

HMDB0302630
     RDKit          3D
Apigenin 6-C-glucosyl-8-C-arabinoside
 89 94  0  0  0  0  0  0  0  0999 V2000
   -1.3868   -3.5074   -2.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2580    1.0652    0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50 89  1  0
M  END

  Mrv0541 02241220372D          

 51 56  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6314   -4.3243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9132   -3.9183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6389   -5.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603   -4.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453   -2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7635   -3.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -0.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.1003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7264    0.9243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0332    1.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2993    0.9949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2585    0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6060    1.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4604    1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129    0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9354    0.6353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1615   -0.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4768   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362   -0.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 29 30  1  0  0  0  0
 19 25  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  1  0  0  0
 33 34  1  0  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
 34 38  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
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 44 45  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  1  0  0  0
 49 50  1  0  0  0  0
 15 51  1  0  0  0  0
 36 51  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302630

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1OC([C@@H](O)[C@@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c33-6-13-19(37)24(42)27(45)30(49-13)17-22(40)16-11(36)5-12(48-29(16)18(23(17)41)31-26(44)21(39)14(7-34)50-31)9-1-3-10(4-2-9)47-32-28(46)25(43)20(38)15(8-35)51-32/h1-5,13-15,19-21,24-28,30-35,37-46H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,30?,31?,32-/m1/s1

> <INCHI_KEY>
LXRDQACNDLNSQJ-RCNVSCNCSA-N

> <FORMULA>
C32H38O19

> <MOLECULAR_WEIGHT>
726.6327

> <EXACT_MASS>
726.200729034

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5728706784632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-4.445685827666665

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.839928743596252

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.763906377372466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
326.21000000000004

> <JCHEM_REFRACTIVITY>
165.33239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302630
     RDKit          3D
Apigenin 6-C-glucosyl-8-C-arabinoside
 89 94  0  0  0  0  0  0  0  0999 V2000
   -1.3868   -3.5074   -2.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -2.6081   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -2.3264   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -1.3482   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -1.0328   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.1193    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.2741    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -0.2575    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    0.1550    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.0737   -0.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1534   -0.5340    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799   -0.5097    0.5124 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2923   -1.2140    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593   -2.5359    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9158    0.9327    0.3622 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2580    1.0652    0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    1.4521   -0.8317 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3998    2.8057   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699    1.2794   -0.6627 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0335    1.4136   -1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -1.1699   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -1.5397   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372   -0.6658    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -0.8830    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -0.0959    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.9369    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    1.5772    2.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    2.9051    2.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8717    3.4871    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    3.3852    1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    3.2804    1.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8673    3.4917    2.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    2.0402    1.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4978    2.1216   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.3177    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    0.5116    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -1.2671   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401   -1.5566   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251   -0.9393    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651   -0.8900    0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5998   -2.1826    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5743   -2.9770    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0996   -0.1152   -0.9497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8789    1.2325   -0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858   -0.5509   -2.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8011   -0.8074   -3.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623   -1.6243   -1.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0293   -1.2978   -2.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -2.0788   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.0567   -1.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -1.8682   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -2.9258   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    0.3094    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.9906    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175   -0.8157   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959   -1.0144   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648   -1.1961    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9725   -0.7516    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355   -2.6693    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.4686    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284    1.2300    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    0.8715   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0507    2.9227   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.1073   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.3265   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364   -1.5920   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -2.2744   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    0.4801    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    3.4504    2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    4.5750    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    3.0078   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359    3.1049    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    4.1856    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    2.6327    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    1.8836    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    1.9715   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169    0.6075    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -2.7262    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584   -0.3058    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4015   -2.7974   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7037   -1.8785    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9303   -3.7277    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1668   -0.2908   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899    1.8501   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.3612   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4521   -0.0363   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4977   -2.6030   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -0.4238   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -3.7047   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 25 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 37 49  1  0
 49 50  1  0
 49 51  2  0
 51  2  1  0
 22  5  1  0
 51 24  1  0
 19 10  1  0
 33 26  1  0
 47 38  1  0
  3 52  1  0
  6 53  1  0
  7 54  1  0
 10 55  1  6
 12 56  1  6
 13 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  0
 17 62  1  6
 18 63  1  0
 19 64  1  1
 20 65  1  0
 21 66  1  0
 22 67  1  0
 26 68  1  0
 28 69  1  1
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  6
 32 74  1  0
 33 75  1  6
 34 76  1  0
 36 77  1  0
 38 78  1  0
 40 79  1  1
 41 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  6
 44 84  1  0
 45 85  1  6
 46 86  1  0
 47 87  1  6
 48 88  1  0
 50 89  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.490  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824  -3.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.490  -5.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.156  -5.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.156  -3.464   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.823  -2.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.823  -5.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.489  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.489  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.155  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.178  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.155  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.178  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.512  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -1.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.823  -7.314   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.490  -7.314   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.157  -2.694   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.824  -5.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.484  -4.992   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.825  -5.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.839  -7.290   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.512  -8.072   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.171  -7.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.157  -5.774   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.845  -8.096   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.526  -9.612   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -13.179  -8.048   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.151  -4.968   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.492  -5.726   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.510  -0.516   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.880   0.187   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.956   1.725   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.662   2.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.292   1.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.216   0.319   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.998   2.692   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.738   4.098   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.326   2.429   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.174  -0.648   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.544   0.055   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.278  -0.204   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.807   1.242   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.346   1.186   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.768  -0.295   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.490  -1.154   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.214  -0.824   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.296   2.398   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.948   2.520   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.626   3.903   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.846  -0.384   0.000  0.00  0.00           O+0
CONECT    1    2    5   46                                                  
CONECT    2    1   19   18                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   51                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18    2                                                            
CONECT   19    2    3   25                                                  
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   20   24   19                                                  
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21   30                                                       
CONECT   30   29                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   31   35   51                                                  
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   33                                                            
CONECT   40   32   41                                                       
CONECT   41   40                                                            
CONECT   42   43   46                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46    1   42   45                                                  
CONECT   47   45                                                            
CONECT   48   44                                                            
CONECT   49   43   50                                                       
CONECT   50   49                                                            
CONECT   51   15   36                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0302630
HETATM    1  O1  UNL     1      -1.387  -3.507  -2.132  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.084  -2.608  -1.356  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.268  -2.326  -1.141  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.708  -1.348  -0.295  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.110  -1.033  -0.062  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.444  -0.119   0.912  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.735   0.274   1.116  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.771  -0.257   0.318  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.047   0.155   0.533  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.259  -0.074  -0.081  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.153  -0.534   0.842  1.00  0.00           O  
HETATM   12  C9  UNL     1       9.480  -0.510   0.512  1.00  0.00           C  
HETATM   13  C10 UNL     1      10.292  -1.214   1.585  1.00  0.00           C  
HETATM   14  O4  UNL     1       9.859  -2.536   1.641  1.00  0.00           O  
HETATM   15  C11 UNL     1       9.916   0.933   0.362  1.00  0.00           C  
HETATM   16  O5  UNL     1      11.258   1.065   0.124  1.00  0.00           O  
HETATM   17  C12 UNL     1       9.133   1.452  -0.832  1.00  0.00           C  
HETATM   18  O6  UNL     1       9.400   2.806  -1.083  1.00  0.00           O  
HETATM   19  C13 UNL     1       7.670   1.279  -0.663  1.00  0.00           C  
HETATM   20  O7  UNL     1       7.034   1.414  -1.884  1.00  0.00           O  
HETATM   21  C14 UNL     1       4.451  -1.170  -0.653  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.112  -1.540  -0.822  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.237  -0.666   0.327  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.536  -0.883   0.162  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.425  -0.096   0.853  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.878   0.937   1.806  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.057   1.577   2.295  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.029   2.905   2.054  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.872   3.487   0.967  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.228   3.385   1.096  1.00  0.00           O  
HETATM   31  C21 UNL     1      -1.567   3.280   1.799  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.867   3.492   2.966  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.170   2.040   1.043  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.498   2.122  -0.281  1.00  0.00           O  
HETATM   35  C23 UNL     1      -3.790  -0.318   0.674  1.00  0.00           C  
HETATM   36  O13 UNL     1      -4.588   0.512   1.418  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.313  -1.267  -0.152  1.00  0.00           C  
HETATM   38  C25 UNL     1      -5.740  -1.557  -0.238  1.00  0.00           C  
HETATM   39  O14 UNL     1      -6.525  -0.939   0.641  1.00  0.00           O  
HETATM   40  C26 UNL     1      -7.865  -0.890   0.347  1.00  0.00           C  
HETATM   41  C27 UNL     1      -8.600  -2.183   0.238  1.00  0.00           C  
HETATM   42  O15 UNL     1      -8.574  -2.977   1.372  1.00  0.00           O  
HETATM   43  C28 UNL     1      -8.100  -0.115  -0.950  1.00  0.00           C  
HETATM   44  O16 UNL     1      -7.879   1.233  -0.600  1.00  0.00           O  
HETATM   45  C29 UNL     1      -7.186  -0.551  -2.019  1.00  0.00           C  
HETATM   46  O17 UNL     1      -7.801  -0.807  -3.242  1.00  0.00           O  
HETATM   47  C30 UNL     1      -6.162  -1.624  -1.676  1.00  0.00           C  
HETATM   48  O18 UNL     1      -5.029  -1.298  -2.475  1.00  0.00           O  
HETATM   49  C31 UNL     1      -3.388  -2.079  -0.859  1.00  0.00           C  
HETATM   50  O19 UNL     1      -3.863  -3.057  -1.683  1.00  0.00           O  
HETATM   51  C32 UNL     1      -2.018  -1.868  -0.688  1.00  0.00           C  
HETATM   52  H1  UNL     1       1.011  -2.926  -1.683  1.00  0.00           H  
HETATM   53  H2  UNL     1       1.662   0.309   1.561  1.00  0.00           H  
HETATM   54  H3  UNL     1       4.045   0.991   1.876  1.00  0.00           H  
HETATM   55  H4  UNL     1       7.118  -0.816  -0.886  1.00  0.00           H  
HETATM   56  H5  UNL     1       9.696  -1.014  -0.479  1.00  0.00           H  
HETATM   57  H6  UNL     1      11.365  -1.196   1.409  1.00  0.00           H  
HETATM   58  H7  UNL     1       9.973  -0.752   2.548  1.00  0.00           H  
HETATM   59  H8  UNL     1       9.035  -2.669   1.093  1.00  0.00           H  
HETATM   60  H9  UNL     1       9.590   1.469   1.291  1.00  0.00           H  
HETATM   61  H10 UNL     1      11.728   1.230   0.999  1.00  0.00           H  
HETATM   62  H11 UNL     1       9.499   0.872  -1.721  1.00  0.00           H  
HETATM   63  H12 UNL     1      10.051   2.923  -1.805  1.00  0.00           H  
HETATM   64  H13 UNL     1       7.283   2.107  -0.002  1.00  0.00           H  
HETATM   65  H14 UNL     1       6.055   1.327  -1.824  1.00  0.00           H  
HETATM   66  H15 UNL     1       5.236  -1.592  -1.286  1.00  0.00           H  
HETATM   67  H16 UNL     1       2.933  -2.274  -1.612  1.00  0.00           H  
HETATM   68  H17 UNL     1      -1.336   0.480   2.587  1.00  0.00           H  
HETATM   69  H18 UNL     1      -3.317   3.450   2.997  1.00  0.00           H  
HETATM   70  H19 UNL     1      -3.616   4.575   0.785  1.00  0.00           H  
HETATM   71  H20 UNL     1      -3.572   3.008  -0.014  1.00  0.00           H  
HETATM   72  H21 UNL     1      -5.636   3.105   0.213  1.00  0.00           H  
HETATM   73  H22 UNL     1      -1.496   4.186   1.174  1.00  0.00           H  
HETATM   74  H23 UNL     1      -0.772   2.633   3.424  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.060   1.884   1.179  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.656   1.972  -0.815  1.00  0.00           H  
HETATM   77  H26 UNL     1      -5.517   0.608   1.499  1.00  0.00           H  
HETATM   78  H27 UNL     1      -5.753  -2.726   0.107  1.00  0.00           H  
HETATM   79  H28 UNL     1      -8.358  -0.306   1.152  1.00  0.00           H  
HETATM   80  H29 UNL     1      -8.402  -2.797  -0.637  1.00  0.00           H  
HETATM   81  H30 UNL     1      -9.704  -1.879   0.132  1.00  0.00           H  
HETATM   82  H31 UNL     1      -7.930  -3.728   1.300  1.00  0.00           H  
HETATM   83  H32 UNL     1      -9.167  -0.291  -1.234  1.00  0.00           H  
HETATM   84  H33 UNL     1      -8.190   1.850  -1.285  1.00  0.00           H  
HETATM   85  H34 UNL     1      -6.532   0.361  -2.252  1.00  0.00           H  
HETATM   86  H35 UNL     1      -8.452  -0.036  -3.355  1.00  0.00           H  
HETATM   87  H36 UNL     1      -6.498  -2.603  -1.962  1.00  0.00           H  
HETATM   88  H37 UNL     1      -4.724  -0.424  -2.181  1.00  0.00           H  
HETATM   89  H38 UNL     1      -3.432  -3.705  -2.234  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   51
CONECT    3    4    4   52
CONECT    4    5   23
CONECT    5    6    6   22
CONECT    6    7   53
CONECT    7    8    8   54
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   19   55
CONECT   11   12
CONECT   12   13   15   56
CONECT   13   14   57   58
CONECT   14   59
CONECT   15   16   17   60
CONECT   16   61
CONECT   17   18   19   62
CONECT   18   63
CONECT   19   20   64
CONECT   20   65
CONECT   21   22   22   66
CONECT   22   67
CONECT   23   24
CONECT   24   25   25   51
CONECT   25   26   35
CONECT   26   27   33   68
CONECT   27   28
CONECT   28   29   31   69
CONECT   29   30   70   71
CONECT   30   72
CONECT   31   32   33   73
CONECT   32   74
CONECT   33   34   75
CONECT   34   76
CONECT   35   36   37   37
CONECT   36   77
CONECT   37   38   49
CONECT   38   39   47   78
CONECT   39   40
CONECT   40   41   43   79
CONECT   41   42   80   81
CONECT   42   82
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   47   85
CONECT   46   86
CONECT   47   48   87
CONECT   48   88
CONECT   49   50   51   51
CONECT   50   89
END

HMDB0302630
     RDKit          3D
Apigenin 6-C-glucosyl-8-C-arabinoside
 89 94  0  0  0  0  0  0  0  0999 V2000
   -1.3868   -3.5074   -2.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -2.6081   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -2.3264   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -1.3482   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -1.0328   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.1193    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.2741    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -0.2575    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    0.1550    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.0737   -0.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1534   -0.5340    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799   -0.5097    0.5124 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2923   -1.2140    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593   -2.5359    1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9158    0.9327    0.3622 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2580    1.0652    0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    1.4521   -0.8317 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3998    2.8057   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699    1.2794   -0.6627 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0335    1.4136   -1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -1.1699   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -1.5397   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372   -0.6658    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -0.8830    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -0.0959    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.9369    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    1.5772    2.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8717    3.4871    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    3.3852    1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    3.2804    1.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8673    3.4917    2.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    2.0402    1.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5878    0.5116    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -1.2671   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401   -1.5566   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251   -0.9393    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651   -0.8900    0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5998   -2.1826    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5743   -2.9770    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0996   -0.1152   -0.9497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8789    1.2325   -0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858   -0.5509   -2.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8011   -0.8074   -3.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623   -1.6243   -1.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0293   -1.2978   -2.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0448    0.9906    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6959   -1.0144   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4987    0.8715   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0507    2.9227   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.1073   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.3265   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364   -1.5920   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -2.2744   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    0.4801    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    3.4504    2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    4.5750    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    3.0078   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359    3.1049    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    4.1856    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    2.6327    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    1.8836    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    1.9715   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169    0.6075    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -2.7262    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584   -0.3058    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4015   -2.7974   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7037   -1.8785    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9303   -3.7277    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1668   -0.2908   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899    1.8501   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.3612   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4521   -0.0363   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4977   -2.6030   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -0.4238   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -3.7047   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₉

Average Molecular Weight

726.6327

Monoisotopic Molecular Weight

726.200729034

IUPAC Name

8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1OC([C@@H](O)[C@@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C32H38O19/c33-6-13-19(37)24(42)27(45)30(49-13)17-22(40)16-11(36)5-12(48-29(16)18(23(17)41)31-26(44)21(39)14(7-34)50-31)9-1-3-10(4-2-9)47-32-28(46)25(43)20(38)15(8-35)51-32/h1-5,13-15,19-21,24-28,30-35,37-46H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,30?,31?,32-/m1/s1

InChI Key

LXRDQACNDLNSQJ-RCNVSCNCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
Flavonoid-8-c-glycoside
Flavonoid c-glycoside
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Tetrahydrofuran
Vinylogous acid
Secondary alcohol
Polyol
Acetal
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302630)

Food

Fruit

Other fruit

Fig (FooDB: FOOD00081)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-4.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	5.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	326.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.33 m³·mol⁻¹	ChemAxon
Polarizability	70.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	252.404	32859911
AllCCS	[M+H-H2O]+	251.837	32859911
AllCCS	[M+Na]+	253.018	32859911
AllCCS	[M+NH4]+	252.887	32859911
AllCCS	[M-H]-	254.713	32859911
AllCCS	[M+Na-2H]-	258.481	32859911
AllCCS	[M+HCOO]-	262.728	32859911
DeepCCS	[M+H]+	242.785	30932474
DeepCCS	[M-H]-	241.081	30932474
DeepCCS	[M-2H]-	275.571	30932474
DeepCCS	[M+Na]+	249.06	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 10V, Positive-QTOF	splash10-0ar1-0000193700-e6caaf130279017529b5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 20V, Positive-QTOF	splash10-0002-0100090000-5e17671b0ce7a6c61617	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 40V, Positive-QTOF	splash10-01pp-0000931000-ebf055bfd8856cdc8943	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 10V, Negative-QTOF	splash10-056r-0000164900-40b96a172b8659d5c7d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 20V, Negative-QTOF	splash10-06xt-2300394300-844dd6c841879ad893eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 40V, Negative-QTOF	splash10-03l3-3300893000-5c11233511422ebd6ec7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 10V, Positive-QTOF	splash10-004i-0000000900-c49ba1e3e025250c6cc2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 20V, Positive-QTOF	splash10-004i-0000000900-c49ba1e3e025250c6cc2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 40V, Positive-QTOF	splash10-002b-0040910600-176d29f78c4a99e2d5d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 10V, Negative-QTOF	splash10-004i-0000000900-694870ef66815cb5b0c3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 20V, Negative-QTOF	splash10-004i-0000000900-3288477434e3a8f89854	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 6-C-glucosyl-8-C-arabinoside 40V, Negative-QTOF	splash10-00dj-0009501200-05dafeee338dd280c2ab	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005458

KNApSAcK ID

Not Available

Chemspider ID

59696368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137333732

PDB ID

Not Available

ChEBI ID

136613

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Apigenin 6-C-glucosyl-8-C-arabinoside (HMDB0302630)

MOL for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

3D MOL for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

3D SDF for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

3D-SDF for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

PDB for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

3D PDB for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

SMILES for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

INCHI for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

Structure for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

3D Structure for HMDB0302630 (Apigenin 6-C-glucosyl-8-C-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra