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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:43:53 UTC

Update Date

2021-09-23 05:43:53 UTC

HMDB ID

HMDB0302017

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid

Description

(3beta,4alpha,22beta)-22-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl o-6-deoxy-alpha-l-mannopyranosyl-(1->2)-o-beta-d-galactopyranosyl-(1->2)-beta-d-glucopyranosiduronic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). (3beta,4alpha,22beta)-22-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl o-6-deoxy-alpha-l-mannopyranosyl-(1->2)-o-beta-d-galactopyranosyl-(1->2)-beta-d-glucopyranosiduronic acid can be found in soy bean, which makes (3beta,4alpha,22beta)-22-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl o-6-deoxy-alpha-l-mannopyranosyl-(1->2)-o-beta-d-galactopyranosyl-(1->2)-beta-d-glucopyranosiduronic acid a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212282D          

 87 96  0  0  0  0            999 V2000
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    1.7086    3.6093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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M  END

HMDB0302017
     RDKit          3D
(3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucop...
185194  0  0  0  0  0  0  0  0999 V2000
  -10.5012    3.0801   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3127    2.1050   -1.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4972    1.5365   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8859    0.2139   -0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2795   -0.2348    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3866   -1.2289    0.5371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9581   -0.9764    0.8785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4931    0.2932    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6545    0.5741    0.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7777   -1.0891   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3637    1.5169   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8557   -1.8381    2.3933 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8700   -1.1398    3.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -1.7364    3.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125   -1.2671    2.6387 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1356   -2.2771    3.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413   -0.4833    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5223    0.5765    2.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    0.0433    0.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3904    0.2842   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015    1.5622   -1.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212282D          

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M  END
> <DATABASE_ID>
HMDB0302017

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2CC(C)(C)CC3C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(O)=O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H98O27/c1-23-33(64)37(68)43(74)50(78-23)85-46-39(70)35(66)27(20-61)80-52(46)83-32-19-55(3,4)18-26-25-10-11-30-57(6)14-13-31(58(7,22-63)29(57)12-15-60(30,9)59(25,8)17-16-56(26,32)5)82-54-48(42(73)41(72)45(84-54)49(76)77)87-53-47(40(71)36(67)28(21-62)81-53)86-51-44(75)38(69)34(65)24(2)79-51/h10,23-24,26-48,50-54,61-75H,11-22H2,1-9H3,(H,76,77)/t23-,24-,26?,27+,28+,29?,30?,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51-,52-,53-,54+,56+,57-,58-,59+,60+/m0/s1

> <INCHI_KEY>
GMIGRWUYBKCOSQ-MGVXFCDQSA-N

> <FORMULA>
C60H98O27

> <MOLECULAR_WEIGHT>
1251.4039

> <EXACT_MASS>
1250.62954793

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
130.45720447056118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-1.5485251463333352

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.90870199337465

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3178957721876667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685509803033546

> <JCHEM_POLAR_SURFACE_AREA>
433.0500000000001

> <JCHEM_REFRACTIVITY>
294.044

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302017
     RDKit          3D
(3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucop...
185194  0  0  0  0  0  0  0  0999 V2000
  -10.5012    3.0801   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3127    2.1050   -1.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4972    1.5365   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8859    0.2139   -0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2795   -0.2348    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3866   -1.2289    0.5371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9581   -0.9764    0.8785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4931    0.2932    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601    0.6419    1.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5538    1.5666    2.6675 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3086    1.6859    4.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6545    0.5741    0.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5137    1.5862    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.1143    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.3566    0.6948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3098   -0.9311    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -1.0891   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -1.1926   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -0.5058   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -1.0301   -0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1522   -2.5062   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.5173    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.3711    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9312    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -0.5459    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -0.1255    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    1.3252    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    2.1837    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    3.4279   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    2.7393    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    1.5169   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    0.0688   -0.7490 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3825   -0.0982    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716   -0.8160    0.3152 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -1.9205    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -1.8381    2.3933 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8700   -1.1398    3.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -9.020   0.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.354   0.220   0.000  0.00  0.00           C+0
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HETATM   10  C   UNK     0      -5.019   0.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.019   3.300   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.353   2.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.685   0.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.685   2.530   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.352   3.300   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.352   0.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.018   0.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.018   2.530   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.018   5.610   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.352   4.840   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.316   3.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.316   4.840   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.020  -3.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.354  -2.860   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.354  -4.400   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.686   1.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.019   1.760   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.685  -0.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.316   1.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.018   7.150   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.352   6.380   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -13.021   0.220   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.355   0.990   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.688   0.220   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.688  -1.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.355  -2.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.021  -1.320   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.687  -2.090   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -17.022  -2.090   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -17.022   0.990   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -14.355   2.530   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -15.688   3.300   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -13.021   3.300   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -16.241  -5.516   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -16.639  -7.004   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.550  -8.093   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.063  -7.694   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.664  -6.206   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.753  -5.117   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -14.355  -3.630   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -13.194  -8.563   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -15.949  -9.580   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -18.127  -7.402   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -19.216  -6.313   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.600  -5.117   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.689  -6.206   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.291  -7.694   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.803  -8.093   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.714  -7.004   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.113  -5.516   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.024  -4.427   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -6.227  -7.402   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -8.405  -9.580   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -10.995  -8.618   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -12.177  -5.808   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.856   7.507   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.189   6.737   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.523   7.508   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.523   9.048   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.189   9.817   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.856   9.047   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.522   9.817   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.189  11.357   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       5.857   9.818   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       5.857   6.737   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       3.959   1.196   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       5.499   1.196   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.270   2.530   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.500   3.864   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       3.959   3.864   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       3.189   2.530   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       6.270   5.198   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       7.809   2.530   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       1.649   2.530   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       6.269  -0.137   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       7.809  -0.137   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       3.189   5.197   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   29                                             
CONECT   19   20   22   30   31                                             
CONECT   20   15   19                                                       
CONECT   21   18   22   84                                                  
CONECT   22   19   21                                                       
CONECT   23    4   25                                                       
CONECT   24    4                                                            
CONECT   25   23                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   19                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   50                                                  
CONECT   37   32   36   38                                                  
CONECT   38    3   37                                                       
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   65                                                  
CONECT   49   44   48   50                                                  
CONECT   50   36   49                                                       
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45   54                                                       
CONECT   54   53                                                            
CONECT   55   56   60                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   55   59   61                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   57                                                            
CONECT   65   48   56                                                       
CONECT   66   67   71                                                       
CONECT   67   66   68   87                                                  
CONECT   68   67   69   75                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   73                                                  
CONECT   71   66   70   72                                                  
CONECT   72   71                                                            
CONECT   73   70                                                            
CONECT   74   69                                                            
CONECT   75   68                                                            
CONECT   76   77   81                                                       
CONECT   77   76   78   85                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   82                                                  
CONECT   80   79   81   87                                                  
CONECT   81   76   80   84                                                  
CONECT   82   79                                                            
CONECT   83   78                                                            
CONECT   84   21   81                                                       
CONECT   85   77   86                                                       
CONECT   86   85                                                            
CONECT   87   80   67                                                       
MASTER        0    0    0    0    0    0    0    0   87    0  192    0
END

COMPND    HMDB0302017
HETATM    1  C1  UNL     1     -10.501   3.080  -2.331  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.313   2.105  -1.515  1.00  0.00           C  
HETATM    3  O1  UNL     1     -10.497   1.536  -0.567  1.00  0.00           O  
HETATM    4  C3  UNL     1     -10.886   0.214  -0.320  1.00  0.00           C  
HETATM    5  O2  UNL     1     -10.279  -0.235   0.840  1.00  0.00           O  
HETATM    6  C4  UNL     1      -9.387  -1.229   0.537  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.958  -0.976   0.879  1.00  0.00           C  
HETATM    8  O3  UNL     1      -7.493   0.293   0.710  1.00  0.00           O  
HETATM    9  C6  UNL     1      -6.660   0.642   1.788  1.00  0.00           C  
HETATM   10  C7  UNL     1      -7.554   1.567   2.668  1.00  0.00           C  
HETATM   11  O4  UNL     1      -8.629   0.783   3.084  1.00  0.00           O  
HETATM   12  C8  UNL     1      -6.746   1.851   3.913  1.00  0.00           C  
HETATM   13  O5  UNL     1      -7.440   2.778   4.719  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.398   2.380   3.479  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.309   1.686   4.177  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.296   1.278   3.595  1.00  0.00           O  
HETATM   17  O7  UNL     1      -4.428   1.482   5.543  1.00  0.00           O  
HETATM   18  O8  UNL     1      -5.303   2.534   2.142  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.451   1.385   1.348  1.00  0.00           C  
HETATM   20  O9  UNL     1      -4.301   0.636   1.335  1.00  0.00           O  
HETATM   21  C12 UNL     1      -3.654   0.574   0.101  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.514   1.586   0.160  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.284   1.114   0.794  1.00  0.00           C  
HETATM   24  C15 UNL     1      -0.967  -0.357   0.695  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.310  -0.931   2.085  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.778  -1.089  -0.341  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.155  -1.193  -1.682  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.185  -0.506  -1.820  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.058  -1.030  -0.706  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.152  -2.506  -0.833  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.505  -0.517   0.570  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.157  -1.371   1.666  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.605  -0.931   1.607  1.00  0.00           C  
HETATM   34  C25 UNL     1       3.157  -0.546   0.464  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.617  -0.125   0.533  1.00  0.00           C  
HETATM   36  C27 UNL     1       4.711   1.325   0.848  1.00  0.00           C  
HETATM   37  C28 UNL     1       5.615   2.184   0.077  1.00  0.00           C  
HETATM   38  C29 UNL     1       4.940   3.428  -0.465  1.00  0.00           C  
HETATM   39  C30 UNL     1       6.716   2.739   1.009  1.00  0.00           C  
HETATM   40  C31 UNL     1       6.364   1.517  -1.041  1.00  0.00           C  
HETATM   41  C32 UNL     1       6.670   0.069  -0.749  1.00  0.00           C  
HETATM   42  O10 UNL     1       7.382  -0.098   0.389  1.00  0.00           O  
HETATM   43  C33 UNL     1       8.572  -0.816   0.315  1.00  0.00           C  
HETATM   44  O11 UNL     1       8.523  -1.921   1.078  1.00  0.00           O  
HETATM   45  C34 UNL     1       8.856  -1.838   2.393  1.00  0.00           C  
HETATM   46  C35 UNL     1       7.870  -1.140   3.293  1.00  0.00           C  
HETATM   47  O12 UNL     1       6.639  -1.736   3.365  1.00  0.00           O  
HETATM   48  C36 UNL     1      10.213  -1.267   2.639  1.00  0.00           C  
HETATM   49  O13 UNL     1      11.136  -2.277   3.033  1.00  0.00           O  
HETATM   50  C37 UNL     1      10.741  -0.483   1.482  1.00  0.00           C  
HETATM   51  O14 UNL     1      11.522   0.577   2.031  1.00  0.00           O  
HETATM   52  C38 UNL     1       9.768   0.043   0.493  1.00  0.00           C  
HETATM   53  O15 UNL     1      10.390   0.284  -0.745  1.00  0.00           O  
HETATM   54  C39 UNL     1      10.302   1.562  -1.219  1.00  0.00           C  
HETATM   55  O16 UNL     1       9.700   1.531  -2.465  1.00  0.00           O  
HETATM   56  C40 UNL     1      10.327   0.721  -3.371  1.00  0.00           C  
HETATM   57  C41 UNL     1       9.551   0.626  -4.680  1.00  0.00           C  
HETATM   58  C42 UNL     1      11.732   1.127  -3.573  1.00  0.00           C  
HETATM   59  O17 UNL     1      12.555  -0.011  -3.334  1.00  0.00           O  
HETATM   60  C43 UNL     1      12.210   2.217  -2.695  1.00  0.00           C  
HETATM   61  O18 UNL     1      11.964   3.443  -3.357  1.00  0.00           O  
HETATM   62  C44 UNL     1      11.656   2.250  -1.305  1.00  0.00           C  
HETATM   63  O19 UNL     1      11.591   3.566  -0.863  1.00  0.00           O  
HETATM   64  C45 UNL     1       5.341  -0.659  -0.629  1.00  0.00           C  
HETATM   65  C46 UNL     1       5.739  -2.112  -0.295  1.00  0.00           C  
HETATM   66  C47 UNL     1       4.642  -0.739  -1.942  1.00  0.00           C  
HETATM   67  C48 UNL     1       3.280  -1.330  -1.826  1.00  0.00           C  
HETATM   68  C49 UNL     1       2.476  -0.504  -0.848  1.00  0.00           C  
HETATM   69  C50 UNL     1       2.374   0.875  -1.453  1.00  0.00           C  
HETATM   70  C51 UNL     1      -3.235  -0.756  -0.373  1.00  0.00           C  
HETATM   71  C52 UNL     1      -4.010  -1.877   0.376  1.00  0.00           C  
HETATM   72  C53 UNL     1      -3.723  -0.909  -1.824  1.00  0.00           C  
HETATM   73  O20 UNL     1      -5.106  -0.858  -1.945  1.00  0.00           O  
HETATM   74  O21 UNL     1      -7.202  -1.790  -0.019  1.00  0.00           O  
HETATM   75  C54 UNL     1      -7.457  -3.116   0.220  1.00  0.00           C  
HETATM   76  C55 UNL     1      -7.726  -3.861  -1.088  1.00  0.00           C  
HETATM   77  O22 UNL     1      -6.598  -3.762  -1.928  1.00  0.00           O  
HETATM   78  C56 UNL     1      -8.494  -3.405   1.255  1.00  0.00           C  
HETATM   79  O23 UNL     1      -8.882  -4.750   1.069  1.00  0.00           O  
HETATM   80  C57 UNL     1      -9.749  -2.583   1.140  1.00  0.00           C  
HETATM   81  O24 UNL     1     -10.715  -3.236   0.369  1.00  0.00           O  
HETATM   82  C58 UNL     1     -12.391   0.111  -0.308  1.00  0.00           C  
HETATM   83  O25 UNL     1     -12.831  -1.005   0.367  1.00  0.00           O  
HETATM   84  C59 UNL     1     -12.826   0.115  -1.774  1.00  0.00           C  
HETATM   85  O26 UNL     1     -12.556  -1.145  -2.332  1.00  0.00           O  
HETATM   86  C60 UNL     1     -11.934   1.115  -2.471  1.00  0.00           C  
HETATM   87  O27 UNL     1     -12.769   1.862  -3.321  1.00  0.00           O  
HETATM   88  H1  UNL     1     -10.581   2.893  -3.427  1.00  0.00           H  
HETATM   89  H2  UNL     1     -10.868   4.116  -2.080  1.00  0.00           H  
HETATM   90  H3  UNL     1      -9.428   3.082  -2.086  1.00  0.00           H  
HETATM   91  H4  UNL     1     -12.167   2.618  -1.003  1.00  0.00           H  
HETATM   92  H5  UNL     1     -10.519  -0.351  -1.223  1.00  0.00           H  
HETATM   93  H6  UNL     1      -9.400  -1.420  -0.587  1.00  0.00           H  
HETATM   94  H7  UNL     1      -7.707  -1.421   1.872  1.00  0.00           H  
HETATM   95  H8  UNL     1      -6.448  -0.192   2.467  1.00  0.00           H  
HETATM   96  H9  UNL     1      -7.812   2.485   2.159  1.00  0.00           H  
HETATM   97  H10 UNL     1      -8.388   0.268   3.911  1.00  0.00           H  
HETATM   98  H11 UNL     1      -6.657   0.923   4.543  1.00  0.00           H  
HETATM   99  H12 UNL     1      -6.928   3.622   4.672  1.00  0.00           H  
HETATM  100  H13 UNL     1      -5.357   3.457   3.903  1.00  0.00           H  
HETATM  101  H14 UNL     1      -4.688   0.596   5.971  1.00  0.00           H  
HETATM  102  H15 UNL     1      -5.685   1.771   0.304  1.00  0.00           H  
HETATM  103  H16 UNL     1      -4.385   1.119  -0.590  1.00  0.00           H  
HETATM  104  H17 UNL     1      -2.357   2.046  -0.864  1.00  0.00           H  
HETATM  105  H18 UNL     1      -2.922   2.457   0.755  1.00  0.00           H  
HETATM  106  H19 UNL     1      -1.240   1.477   1.856  1.00  0.00           H  
HETATM  107  H20 UNL     1      -0.427   1.708   0.321  1.00  0.00           H  
HETATM  108  H21 UNL     1      -0.933  -0.174   2.805  1.00  0.00           H  
HETATM  109  H22 UNL     1      -0.891  -1.940   2.208  1.00  0.00           H  
HETATM  110  H23 UNL     1      -2.386  -0.972   2.275  1.00  0.00           H  
HETATM  111  H24 UNL     1      -1.777  -2.169   0.072  1.00  0.00           H  
HETATM  112  H25 UNL     1      -0.946  -2.272  -1.977  1.00  0.00           H  
HETATM  113  H26 UNL     1      -1.738  -0.812  -2.543  1.00  0.00           H  
HETATM  114  H27 UNL     1       0.631  -0.836  -2.776  1.00  0.00           H  
HETATM  115  H28 UNL     1       0.090   0.589  -1.849  1.00  0.00           H  
HETATM  116  H29 UNL     1       1.984  -2.961  -0.253  1.00  0.00           H  
HETATM  117  H30 UNL     1       0.270  -3.096  -0.589  1.00  0.00           H  
HETATM  118  H31 UNL     1       1.371  -2.735  -1.908  1.00  0.00           H  
HETATM  119  H32 UNL     1       0.961   0.510   0.775  1.00  0.00           H  
HETATM  120  H33 UNL     1       0.840  -1.076   2.684  1.00  0.00           H  
HETATM  121  H34 UNL     1       1.061  -2.445   1.480  1.00  0.00           H  
HETATM  122  H35 UNL     1       3.164  -0.948   2.536  1.00  0.00           H  
HETATM  123  H36 UNL     1       5.086  -0.642   1.433  1.00  0.00           H  
HETATM  124  H37 UNL     1       3.669   1.762   0.733  1.00  0.00           H  
HETATM  125  H38 UNL     1       4.888   1.515   1.953  1.00  0.00           H  
HETATM  126  H39 UNL     1       3.857   3.350  -0.154  1.00  0.00           H  
HETATM  127  H40 UNL     1       4.942   3.413  -1.586  1.00  0.00           H  
HETATM  128  H41 UNL     1       5.324   4.367  -0.078  1.00  0.00           H  
HETATM  129  H42 UNL     1       7.032   1.929   1.659  1.00  0.00           H  
HETATM  130  H43 UNL     1       6.262   3.599   1.551  1.00  0.00           H  
HETATM  131  H44 UNL     1       7.510   3.120   0.332  1.00  0.00           H  
HETATM  132  H45 UNL     1       7.371   2.011  -1.201  1.00  0.00           H  
HETATM  133  H46 UNL     1       5.863   1.592  -2.007  1.00  0.00           H  
HETATM  134  H47 UNL     1       7.143  -0.359  -1.659  1.00  0.00           H  
HETATM  135  H48 UNL     1       8.602  -1.142  -0.778  1.00  0.00           H  
HETATM  136  H49 UNL     1       8.902  -2.907   2.772  1.00  0.00           H  
HETATM  137  H50 UNL     1       8.346  -0.985   4.301  1.00  0.00           H  
HETATM  138  H51 UNL     1       7.722  -0.077   2.930  1.00  0.00           H  
HETATM  139  H52 UNL     1       6.168  -1.337   4.160  1.00  0.00           H  
HETATM  140  H53 UNL     1      10.159  -0.616   3.538  1.00  0.00           H  
HETATM  141  H54 UNL     1      10.588  -2.961   3.526  1.00  0.00           H  
HETATM  142  H55 UNL     1      11.506  -1.155   0.984  1.00  0.00           H  
HETATM  143  H56 UNL     1      12.114   0.168   2.741  1.00  0.00           H  
HETATM  144  H57 UNL     1       9.368   1.019   0.899  1.00  0.00           H  
HETATM  145  H58 UNL     1       9.690   2.167  -0.545  1.00  0.00           H  
HETATM  146  H59 UNL     1      10.313  -0.315  -2.914  1.00  0.00           H  
HETATM  147  H60 UNL     1       9.621   1.587  -5.228  1.00  0.00           H  
HETATM  148  H61 UNL     1      10.063  -0.125  -5.336  1.00  0.00           H  
HETATM  149  H62 UNL     1       8.527   0.279  -4.528  1.00  0.00           H  
HETATM  150  H63 UNL     1      11.962   1.360  -4.659  1.00  0.00           H  
HETATM  151  H64 UNL     1      13.002   0.040  -2.471  1.00  0.00           H  
HETATM  152  H65 UNL     1      13.342   2.153  -2.654  1.00  0.00           H  
HETATM  153  H66 UNL     1      12.724   3.671  -3.952  1.00  0.00           H  
HETATM  154  H67 UNL     1      12.340   1.710  -0.638  1.00  0.00           H  
HETATM  155  H68 UNL     1      11.035   4.101  -1.509  1.00  0.00           H  
HETATM  156  H69 UNL     1       4.933  -2.812  -0.592  1.00  0.00           H  
HETATM  157  H70 UNL     1       6.634  -2.434  -0.822  1.00  0.00           H  
HETATM  158  H71 UNL     1       5.841  -2.202   0.818  1.00  0.00           H  
HETATM  159  H72 UNL     1       4.674   0.169  -2.571  1.00  0.00           H  
HETATM  160  H73 UNL     1       5.236  -1.491  -2.562  1.00  0.00           H  
HETATM  161  H74 UNL     1       2.732  -1.196  -2.818  1.00  0.00           H  
HETATM  162  H75 UNL     1       3.341  -2.390  -1.612  1.00  0.00           H  
HETATM  163  H76 UNL     1       1.985   0.710  -2.505  1.00  0.00           H  
HETATM  164  H77 UNL     1       1.675   1.549  -0.964  1.00  0.00           H  
HETATM  165  H78 UNL     1       3.340   1.359  -1.601  1.00  0.00           H  
HETATM  166  H79 UNL     1      -4.711  -1.462   1.108  1.00  0.00           H  
HETATM  167  H80 UNL     1      -4.593  -2.504  -0.324  1.00  0.00           H  
HETATM  168  H81 UNL     1      -3.272  -2.613   0.818  1.00  0.00           H  
HETATM  169  H82 UNL     1      -3.405   0.025  -2.400  1.00  0.00           H  
HETATM  170  H83 UNL     1      -3.407  -1.841  -2.284  1.00  0.00           H  
HETATM  171  H84 UNL     1      -5.531  -0.115  -1.516  1.00  0.00           H  
HETATM  172  H85 UNL     1      -6.503  -3.580   0.605  1.00  0.00           H  
HETATM  173  H86 UNL     1      -7.885  -4.927  -0.907  1.00  0.00           H  
HETATM  174  H87 UNL     1      -8.611  -3.462  -1.614  1.00  0.00           H  
HETATM  175  H88 UNL     1      -6.761  -3.068  -2.620  1.00  0.00           H  
HETATM  176  H89 UNL     1      -8.032  -3.386   2.268  1.00  0.00           H  
HETATM  177  H90 UNL     1      -9.524  -4.805   0.306  1.00  0.00           H  
HETATM  178  H91 UNL     1     -10.129  -2.379   2.157  1.00  0.00           H  
HETATM  179  H92 UNL     1     -11.461  -3.495   0.945  1.00  0.00           H  
HETATM  180  H93 UNL     1     -12.801   1.057   0.129  1.00  0.00           H  
HETATM  181  H94 UNL     1     -12.832  -0.801   1.345  1.00  0.00           H  
HETATM  182  H95 UNL     1     -13.905   0.339  -1.886  1.00  0.00           H  
HETATM  183  H96 UNL     1     -13.014  -1.871  -1.822  1.00  0.00           H  
HETATM  184  H97 UNL     1     -11.175   0.631  -3.131  1.00  0.00           H  
HETATM  185  H98 UNL     1     -13.426   1.218  -3.693  1.00  0.00           H  
CONECT    1    2   88   89   90
CONECT    2    3   86   91
CONECT    3    4
CONECT    4    5   82   92
CONECT    5    6
CONECT    6    7   80   93
CONECT    7    8   74   94
CONECT    8    9
CONECT    9   10   19   95
CONECT   10   11   12   96
CONECT   11   97
CONECT   12   13   14   98
CONECT   13   99
CONECT   14   15   18  100
CONECT   15   16   16   17
CONECT   17  101
CONECT   18   19
CONECT   19   20  102
CONECT   20   21
CONECT   21   22   70  103
CONECT   22   23  104  105
CONECT   23   24  106  107
CONECT   24   25   26   31
CONECT   25  108  109  110
CONECT   26   27   70  111
CONECT   27   28  112  113
CONECT   28   29  114  115
CONECT   29   30   31   68
CONECT   30  116  117  118
CONECT   31   32  119
CONECT   32   33  120  121
CONECT   33   34   34  122
CONECT   34   35   68
CONECT   35   36   64  123
CONECT   36   37  124  125
CONECT   37   38   39   40
CONECT   38  126  127  128
CONECT   39  129  130  131
CONECT   40   41  132  133
CONECT   41   42   64  134
CONECT   42   43
CONECT   43   44   52  135
CONECT   44   45
CONECT   45   46   48  136
CONECT   46   47  137  138
CONECT   47  139
CONECT   48   49   50  140
CONECT   49  141
CONECT   50   51   52  142
CONECT   51  143
CONECT   52   53  144
CONECT   53   54
CONECT   54   55   62  145
CONECT   55   56
CONECT   56   57   58  146
CONECT   57  147  148  149
CONECT   58   59   60  150
CONECT   59  151
CONECT   60   61   62  152
CONECT   61  153
CONECT   62   63  154
CONECT   63  155
CONECT   64   65   66
CONECT   65  156  157  158
CONECT   66   67  159  160
CONECT   67   68  161  162
CONECT   68   69
CONECT   69  163  164  165
CONECT   70   71   72
CONECT   71  166  167  168
CONECT   72   73  169  170
CONECT   73  171
CONECT   74   75
CONECT   75   76   78  172
CONECT   76   77  173  174
CONECT   77  175
CONECT   78   79   80  176
CONECT   79  177
CONECT   80   81  178
CONECT   81  179
CONECT   82   83   84  180
CONECT   83  181
CONECT   84   85   86  182
CONECT   85  183
CONECT   86   87  184
CONECT   87  185
END

HMDB0302017
     RDKit          3D
(3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucop...
185194  0  0  0  0  0  0  0  0999 V2000
  -10.5012    3.0801   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3127    2.1050   -1.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4972    1.5365   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8859    0.2139   -0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2795   -0.2348    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3866   -1.2289    0.5371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9581   -0.9764    0.8785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4931    0.2932    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601    0.6419    1.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5538    1.5666    2.6675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6292    0.7833    3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7460    1.8513    3.9126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4405    2.7775    4.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    2.3800    3.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3086    1.6859    4.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    1.2781    3.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    1.4825    5.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031    2.5336    2.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    1.3845    1.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3013    0.6358    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.5741    0.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5137    1.5862    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.1143    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.3566    0.6948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3098   -0.9311    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -1.0891   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -1.1926   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -0.5058   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -1.0301   -0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1522   -2.5062   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.5173    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.3711    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9312    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -0.5459    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -0.1255    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    1.3252    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    2.1837    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    3.4279   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    2.7393    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    1.5169   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    0.0688   -0.7490 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3825   -0.0982    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716   -0.8160    0.3152 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -1.9205    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -1.8381    2.3933 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8700   -1.1398    3.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -1.7364    3.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125   -1.2671    2.6387 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1356   -2.2771    3.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413   -0.4833    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5223    0.5765    2.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    0.0433    0.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3904    0.2842   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015    1.5622   -1.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    1.5308   -2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    0.7210   -3.3706 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5506    0.6259   -4.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    1.1267   -3.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5553   -0.0110   -3.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097    2.2170   -2.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9639    3.4426   -3.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562    2.2501   -1.3047 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5911    3.5665   -0.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -0.6587   -0.6285 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7394   -2.1119   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.7392   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -1.3301   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.5040   -0.8480 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3736    0.8747   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -0.7564   -0.3732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0100   -1.8773    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228   -0.9087   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -0.8579   -1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   -1.7895   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4567   -3.1164    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7264   -3.8606   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982   -3.7620   -1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4939   -3.4046    1.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8821   -4.7502    1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-6-{[(3S,4R,6ar,6BS,8ar,9R,14BR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate	Generator
(3b,4a,22b)-22-[[2-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->2)-b-D-glucopyranosiduronate	Generator
(3b,4a,22b)-22-[[2-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->2)-b-D-glucopyranosiduronic acid	Generator
(3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronate	Generator
(3Β,4α,22β)-22-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronate	Generator
(3Β,4α,22β)-22-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acid	Generator

Chemical Formula

C₆₀H₉₈O₂₇

Average Molecular Weight

1251.4039

Monoisotopic Molecular Weight

1250.62954793

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2CC(C)(C)CC3C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(O)=O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C60H98O27/c1-23-33(64)37(68)43(74)50(78-23)85-46-39(70)35(66)27(20-61)80-52(46)83-32-19-55(3,4)18-26-25-10-11-30-57(6)14-13-31(58(7,22-63)29(57)12-15-60(30,9)59(25,8)17-16-56(26,32)5)82-54-48(42(73)41(72)45(84-54)49(76)77)87-53-47(40(71)36(67)28(21-62)81-53)86-51-44(75)38(69)34(65)24(2)79-51/h10,23-24,26-48,50-54,61-75H,11-22H2,1-9H3,(H,76,77)/t23-,24-,26?,27+,28+,29?,30?,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51-,52-,53-,54+,56+,57-,58-,59+,60+/m0/s1

InChI Key

GMIGRWUYBKCOSQ-MGVXFCDQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Hydroxy acid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302017)

Food

Soy

Soy bean (FooDB: FOOD00085)

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	0.77	ALOGPS
logP	-1.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	433.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	294.04 m³·mol⁻¹	ChemAxon
Polarizability	130.46 Å³	ChemAxon
Number of Rings	10	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.2096 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3587.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	155.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	179.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	216.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	521.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	796.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	776.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1194.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	670.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1809.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	467.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	453.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	349.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	470.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	29.7 seconds	40023050

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 - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 10V, Positive-QTOF	splash10-005j-4250103709-0b19da6d977267411cd7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 20V, Positive-QTOF	splash10-00kb-2110305907-f1919f24795175f64137	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 40V, Positive-QTOF	splash10-05nb-2421306906-5a686777ff3faf89a753	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 10V, Negative-QTOF	splash10-01pt-6981000327-a297f0c121b02b75d626	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 20V, Negative-QTOF	splash10-03gi-4942002505-898ee6404ef37e838155	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 40V, Negative-QTOF	splash10-03di-3901001201-6744cb9a5f33d8a36fa8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 10V, Negative-QTOF	splash10-000t-2790000000-ddd9d3817cf03dfbdb97	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 20V, Negative-QTOF	splash10-0k9j-5920000000-fa61a7d0f9182599017b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 40V, Negative-QTOF	splash10-0a6u-7900000003-48ec7238ff2c6409facc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 10V, Positive-QTOF	splash10-0ue9-2190000101-dd1b4a7d3f42497cf4de	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 20V, Positive-QTOF	splash10-0zfr-4940208205-a585b96196d191b3a02e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 40V, Positive-QTOF	splash10-0udu-9610000000-273da4b870e1c30e3dcb	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

FDB001750

KNApSAcK ID

Not Available

Chemspider ID

8324182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10148674

PDB ID

Not Available

ChEBI ID

Not Available

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 (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid (HMDB0302017)

MOL for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

3D MOL for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

3D SDF for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

3D-SDF for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

PDB for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

3D PDB for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

SMILES for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

INCHI for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

Structure for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

3D Structure for HMDB0302017 ((3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid)

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra