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Showing metabocard for (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester (HMDB0035492)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:29:32 UTC
Update Date2022-03-07 02:54:31 UTC
HMDB IDHMDB0035492
Secondary Accession Numbers
  • HMDB35492
Metabolite Identification
Common Name(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester
Description(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 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. Based on a literature review a significant number of articles have been published on (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester.
Structure
Data?1563862728
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035492 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester)


  Mrv0541 02241210342D          

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M  END
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3D MOL for HMDB0035492 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester)

HMDB0035492
     RDKit          3D
(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-...
182191  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0035492 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester)


  Mrv0541 02241210342D          

 86 95  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035492

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5O)OC3CO)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H96O27/c1-23-34(65)37(68)41(72)48(78-23)83-45-28(20-61)80-50(43(74)39(45)70)84-46-29(21-62)81-51(44(75)40(46)71)86-53(76)59-16-15-54(2,3)17-25(59)24-9-10-31-56(6)13-12-33(55(4,5)30(56)11-14-57(31,7)58(24,8)18-32(59)64)82-52-47(35(66)26(63)22-77-52)85-49-42(73)38(69)36(67)27(19-60)79-49/h9,23,25-52,60-75H,10-22H2,1-8H3

> <INCHI_KEY>
ISIYNDLTTHPMEA-UHFFFAOYSA-N

> <FORMULA>
C59H96O27

> <MOLECULAR_WEIGHT>
1237.3773

> <EXACT_MASS>
1236.613897866

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
130.15012378948387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-2.3101434010000004

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.080928625864189

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.670886763114767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842883347

> <JCHEM_POLAR_SURFACE_AREA>
433.0500000000001

> <JCHEM_REFRACTIVITY>
289.71819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035492 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester)

HMDB0035492
     RDKit          3D
(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-...
182191  0  0  0  0  0  0  0  0999 V2000
   14.1672    1.6550   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4060    0.5991   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4734    0.0507   -1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5986   -0.8596   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3556   -0.2634   -0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507   -0.8267   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745   -1.3966   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -0.4183    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8837    0.0420    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -1.9628   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -1.1173   -2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471   -0.3156   -1.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.3993   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    0.9656   -2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.7881   -3.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6140    0.9899   -2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    0.5057   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    1.3205   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    1.8004   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    1.4610   -0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    2.6522    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.8705    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    3.5001    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    2.5735    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    2.0588    1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    3.3879    3.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.3835    2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.8815    2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.8066    2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -0.4399    2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -1.4803    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -1.0679    2.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -1.5788    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -3.1248    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -1.3284    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073   -1.1979   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570   -1.6822    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074   -1.0676   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280   -1.8540   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226   -2.3503   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7353   -3.1799   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9779   -3.4906   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0780   -4.5658   -2.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3562   -2.3158   -3.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1086   -2.5805   -3.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3134   -1.1895   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6504   -0.7376   -2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7643    0.6309   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3442    0.8138   -3.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4568    1.5826   -3.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7517    0.7918   -3.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7980   -0.0987   -4.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5055    2.7883   -2.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5691    3.7100   -3.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2561    2.4311   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8706    3.5347   -0.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0035492 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester)

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      -9.265   0.847   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.881   0.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.649   0.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.649   2.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.649   3.922   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.879   7.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.879   5.462   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.265   4.692   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.649   5.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.881   4.692   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.881   3.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.265   2.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.265   3.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.261   7.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.261   5.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.647   4.692   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.647   3.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.879   2.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.265   3.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.265   1.614   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.261   2.384   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.261   3.922   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.122   4.692   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.647   1.614   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.651   3.154   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.880   2.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.880   0.847   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -13.269   0.077   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.421  -1.309   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.651   0.077   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.883  -1.309   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.263   9.158   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.493   7.772   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.726   9.158   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.603  -0.693   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -15.933   0.077   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -17.268  -0.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.268  -2.233   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -15.933  -3.008   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.603  -2.233   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -13.269  -3.008   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -15.933  -4.548   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -18.602  -3.008   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -13.269  -4.548   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -14.603  -5.316   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -14.603  -6.853   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.269  -7.618   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.942  -6.853   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.942  -5.316   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.607  -4.548   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.607  -7.618   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -13.269  -9.158   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -15.933  -7.618   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -17.268  -6.853   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.662   4.692   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.432   3.357   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.972   3.357   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.742   4.692   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.972   6.024   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.432   6.024   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.662   7.359   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.742   7.359   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.282   4.692   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.742   2.023   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.972   0.688   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       7.822   4.692   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       8.592   3.357   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      10.132   3.357   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.902   4.692   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.132   6.024   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.592   6.024   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       7.822   7.359   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      10.902   7.359   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.442   4.692   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      10.902   2.023   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      10.132   0.688   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      13.982   4.692   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      14.752   3.357   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      16.292   3.357   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      17.062   4.692   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      16.292   6.024   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      14.752   6.024   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      13.982   7.359   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      17.062   7.359   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      18.602   4.692   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      17.062   2.023   0.000  0.00  0.00           C+0
CONECT    1    2   12   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   33                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22   55                                                       
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   35                                                       
CONECT   29   30                                                            
CONECT   30    1   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   14   32   34                                             
CONECT   34   33                                                            
CONECT   35   28   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   44                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   41   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   44   48   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46   54                                                       
CONECT   54   53                                                            
CONECT   55   23   56   60                                                  
CONECT   56   55   57                                                       
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   66                                                       
CONECT   64   57   65                                                       
CONECT   65   64                                                            
CONECT   66   63   67   71                                                  
CONECT   67   66   68                                                       
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   77                                                       
CONECT   75   68   76                                                       
CONECT   76   75                                                            
CONECT   77   74   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   86                                                  
CONECT   80   79   81   85                                                  
CONECT   81   80   82   84                                                  
CONECT   82   77   81   83                                                  
CONECT   83   82                                                            
CONECT   84   81                                                            
CONECT   85   80                                                            
CONECT   86   79                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END
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3D PDB for HMDB0035492 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester)

COMPND    HMDB0035492
HETATM    1  C1  UNL     1      14.167   1.655  -1.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.406   0.599  -0.468  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.473   0.051  -1.309  1.00  0.00           O  
HETATM    4  C3  UNL     1      11.599  -0.860  -0.678  1.00  0.00           C  
HETATM    5  O2  UNL     1      10.356  -0.263  -0.722  1.00  0.00           O  
HETATM    6  C4  UNL     1       9.451  -0.827  -1.584  1.00  0.00           C  
HETATM    7  C5  UNL     1       8.275  -1.397  -0.779  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.777  -0.418   0.231  1.00  0.00           C  
HETATM    9  O3  UNL     1       8.884   0.042   0.956  1.00  0.00           O  
HETATM   10  O4  UNL     1       7.319  -1.963  -1.577  1.00  0.00           O  
HETATM   11  C7  UNL     1       6.710  -1.117  -2.490  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.847  -0.316  -1.808  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.515  -0.399  -2.151  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.940   0.966  -2.326  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.692   1.788  -3.375  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.517   1.260  -4.635  1.00  0.00           O  
HETATM   17  O7  UNL     1       2.614   0.990  -2.653  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.808   0.506  -1.648  1.00  0.00           C  
HETATM   19  O8  UNL     1       1.721   1.320  -0.494  1.00  0.00           O  
HETATM   20  C12 UNL     1       0.492   1.800  -0.030  1.00  0.00           C  
HETATM   21  O9  UNL     1      -0.519   1.461  -0.720  1.00  0.00           O  
HETATM   22  C13 UNL     1       0.338   2.652   1.192  1.00  0.00           C  
HETATM   23  C14 UNL     1       1.238   3.871   1.104  1.00  0.00           C  
HETATM   24  C15 UNL     1       2.699   3.500   1.128  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.080   2.573   2.240  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.476   2.059   1.977  1.00  0.00           C  
HETATM   27  C18 UNL     1       3.142   3.388   3.516  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.158   1.383   2.351  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.774   1.881   2.447  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.285   0.807   2.518  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.085  -0.440   2.259  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.121  -1.480   2.324  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.447  -1.068   2.869  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.604  -1.579   2.059  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.564  -3.125   2.202  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.527  -1.328   0.583  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.807  -1.198  -0.142  1.00  0.00           C  
HETATM   38  C29 UNL     1      -6.057  -1.682   0.503  1.00  0.00           C  
HETATM   39  O10 UNL     1      -7.207  -1.068  -0.027  1.00  0.00           O  
HETATM   40  C30 UNL     1      -7.928  -1.854  -0.866  1.00  0.00           C  
HETATM   41  O11 UNL     1      -9.123  -2.350  -0.320  1.00  0.00           O  
HETATM   42  C31 UNL     1      -9.735  -3.180  -1.241  1.00  0.00           C  
HETATM   43  C32 UNL     1      -8.978  -3.491  -2.478  1.00  0.00           C  
HETATM   44  O12 UNL     1      -8.078  -4.566  -2.330  1.00  0.00           O  
HETATM   45  C33 UNL     1      -8.356  -2.316  -3.183  1.00  0.00           C  
HETATM   46  O13 UNL     1      -7.109  -2.581  -3.717  1.00  0.00           O  
HETATM   47  C34 UNL     1      -8.313  -1.189  -2.170  1.00  0.00           C  
HETATM   48  O14 UNL     1      -9.650  -0.738  -2.112  1.00  0.00           O  
HETATM   49  C35 UNL     1      -9.764   0.631  -2.403  1.00  0.00           C  
HETATM   50  O15 UNL     1     -10.344   0.814  -3.617  1.00  0.00           O  
HETATM   51  C36 UNL     1     -11.457   1.583  -3.721  1.00  0.00           C  
HETATM   52  C37 UNL     1     -12.752   0.792  -3.729  1.00  0.00           C  
HETATM   53  O16 UNL     1     -12.798  -0.099  -4.799  1.00  0.00           O  
HETATM   54  C38 UNL     1     -11.505   2.788  -2.813  1.00  0.00           C  
HETATM   55  O17 UNL     1     -10.569   3.710  -3.321  1.00  0.00           O  
HETATM   56  C39 UNL     1     -11.256   2.431  -1.391  1.00  0.00           C  
HETATM   57  O18 UNL     1     -10.871   3.535  -0.618  1.00  0.00           O  
HETATM   58  C40 UNL     1     -10.353   1.270  -1.213  1.00  0.00           C  
HETATM   59  O19 UNL     1      -9.283   1.725  -0.388  1.00  0.00           O  
HETATM   60  C41 UNL     1      -6.111  -1.704   1.986  1.00  0.00           C  
HETATM   61  C42 UNL     1      -7.275  -0.775   2.394  1.00  0.00           C  
HETATM   62  C43 UNL     1      -6.521  -3.067   2.509  1.00  0.00           C  
HETATM   63  C44 UNL     1      -4.904  -1.129   2.647  1.00  0.00           C  
HETATM   64  C45 UNL     1      -4.926   0.370   2.600  1.00  0.00           C  
HETATM   65  C46 UNL     1      -3.907   0.825   3.639  1.00  0.00           C  
HETATM   66  C47 UNL     1      -2.535   0.304   3.444  1.00  0.00           C  
HETATM   67  C48 UNL     1      -2.007   0.177   4.920  1.00  0.00           C  
HETATM   68  C49 UNL     1      -1.621   1.344   2.900  1.00  0.00           C  
HETATM   69  C50 UNL     1      -1.334   2.373   4.013  1.00  0.00           C  
HETATM   70  C51 UNL     1      -2.115   2.182   1.755  1.00  0.00           C  
HETATM   71  C52 UNL     1      -1.073   3.115   1.262  1.00  0.00           C  
HETATM   72  O20 UNL     1      -1.433   3.502  -0.053  1.00  0.00           O  
HETATM   73  C53 UNL     1       2.262  -0.854  -1.227  1.00  0.00           C  
HETATM   74  O21 UNL     1       1.906  -1.727  -2.294  1.00  0.00           O  
HETATM   75  C54 UNL     1       3.714  -1.047  -1.005  1.00  0.00           C  
HETATM   76  O22 UNL     1       4.240  -0.624   0.184  1.00  0.00           O  
HETATM   77  C55 UNL     1       7.758  -0.425  -3.325  1.00  0.00           C  
HETATM   78  O23 UNL     1       8.368  -1.467  -4.083  1.00  0.00           O  
HETATM   79  C56 UNL     1       8.858   0.195  -2.533  1.00  0.00           C  
HETATM   80  O24 UNL     1       9.866   0.597  -3.403  1.00  0.00           O  
HETATM   81  C57 UNL     1      12.060  -1.244   0.687  1.00  0.00           C  
HETATM   82  O25 UNL     1      11.413  -2.397   1.123  1.00  0.00           O  
HETATM   83  C58 UNL     1      13.542  -1.559   0.666  1.00  0.00           C  
HETATM   84  O26 UNL     1      13.815  -2.811   0.152  1.00  0.00           O  
HETATM   85  C59 UNL     1      14.362  -0.487  -0.007  1.00  0.00           C  
HETATM   86  O27 UNL     1      15.073  -1.032  -1.068  1.00  0.00           O  
HETATM   87  H1  UNL     1      14.641   2.319  -0.433  1.00  0.00           H  
HETATM   88  H2  UNL     1      14.985   1.266  -1.836  1.00  0.00           H  
HETATM   89  H3  UNL     1      13.476   2.311  -1.779  1.00  0.00           H  
HETATM   90  H4  UNL     1      12.971   1.074   0.439  1.00  0.00           H  
HETATM   91  H5  UNL     1      11.671  -1.773  -1.338  1.00  0.00           H  
HETATM   92  H6  UNL     1       9.868  -1.670  -2.131  1.00  0.00           H  
HETATM   93  H7  UNL     1       8.738  -2.239  -0.199  1.00  0.00           H  
HETATM   94  H8  UNL     1       7.132  -0.965   0.954  1.00  0.00           H  
HETATM   95  H9  UNL     1       7.255   0.464  -0.185  1.00  0.00           H  
HETATM   96  H10 UNL     1       8.786   1.002   1.150  1.00  0.00           H  
HETATM   97  H11 UNL     1       6.162  -1.781  -3.229  1.00  0.00           H  
HETATM   98  H12 UNL     1       4.321  -1.017  -3.052  1.00  0.00           H  
HETATM   99  H13 UNL     1       4.040   1.513  -1.344  1.00  0.00           H  
HETATM  100  H14 UNL     1       4.289   2.834  -3.386  1.00  0.00           H  
HETATM  101  H15 UNL     1       5.757   1.770  -3.087  1.00  0.00           H  
HETATM  102  H16 UNL     1       5.373   1.117  -5.109  1.00  0.00           H  
HETATM  103  H17 UNL     1       0.762   0.355  -2.061  1.00  0.00           H  
HETATM  104  H18 UNL     1       1.016   4.415   0.190  1.00  0.00           H  
HETATM  105  H19 UNL     1       1.039   4.484   2.013  1.00  0.00           H  
HETATM  106  H20 UNL     1       3.259   4.455   1.315  1.00  0.00           H  
HETATM  107  H21 UNL     1       3.071   3.141   0.132  1.00  0.00           H  
HETATM  108  H22 UNL     1       5.242   2.741   2.437  1.00  0.00           H  
HETATM  109  H23 UNL     1       4.628   1.013   2.345  1.00  0.00           H  
HETATM  110  H24 UNL     1       4.683   2.005   0.871  1.00  0.00           H  
HETATM  111  H25 UNL     1       2.656   4.399   3.383  1.00  0.00           H  
HETATM  112  H26 UNL     1       4.202   3.620   3.793  1.00  0.00           H  
HETATM  113  H27 UNL     1       2.648   2.917   4.365  1.00  0.00           H  
HETATM  114  H28 UNL     1       2.408   0.911   3.345  1.00  0.00           H  
HETATM  115  H29 UNL     1       2.359   0.639   1.601  1.00  0.00           H  
HETATM  116  H30 UNL     1       0.707   2.569   3.285  1.00  0.00           H  
HETATM  117  H31 UNL     1       0.940  -0.721   1.976  1.00  0.00           H  
HETATM  118  H32 UNL     1      -0.641  -2.330   2.915  1.00  0.00           H  
HETATM  119  H33 UNL     1      -1.183  -1.915   1.297  1.00  0.00           H  
HETATM  120  H34 UNL     1      -2.535  -1.745   3.810  1.00  0.00           H  
HETATM  121  H35 UNL     1      -3.553  -3.427   3.262  1.00  0.00           H  
HETATM  122  H36 UNL     1      -2.527  -3.407   1.842  1.00  0.00           H  
HETATM  123  H37 UNL     1      -4.255  -3.633   1.546  1.00  0.00           H  
HETATM  124  H38 UNL     1      -2.777  -0.551   0.317  1.00  0.00           H  
HETATM  125  H39 UNL     1      -3.041  -2.265   0.136  1.00  0.00           H  
HETATM  126  H40 UNL     1      -4.955  -0.138  -0.422  1.00  0.00           H  
HETATM  127  H41 UNL     1      -4.745  -1.697  -1.172  1.00  0.00           H  
HETATM  128  H42 UNL     1      -6.159  -2.758   0.148  1.00  0.00           H  
HETATM  129  H43 UNL     1      -7.337  -2.773  -1.060  1.00  0.00           H  
HETATM  130  H44 UNL     1     -10.777  -2.840  -1.482  1.00  0.00           H  
HETATM  131  H45 UNL     1      -9.886  -4.164  -0.703  1.00  0.00           H  
HETATM  132  H46 UNL     1      -9.741  -3.901  -3.212  1.00  0.00           H  
HETATM  133  H47 UNL     1      -7.482  -4.591  -3.129  1.00  0.00           H  
HETATM  134  H48 UNL     1      -8.993  -1.957  -4.042  1.00  0.00           H  
HETATM  135  H49 UNL     1      -6.537  -1.787  -3.508  1.00  0.00           H  
HETATM  136  H50 UNL     1      -7.601  -0.438  -2.489  1.00  0.00           H  
HETATM  137  H51 UNL     1      -8.690   0.978  -2.527  1.00  0.00           H  
HETATM  138  H52 UNL     1     -11.419   2.036  -4.766  1.00  0.00           H  
HETATM  139  H53 UNL     1     -12.861   0.167  -2.802  1.00  0.00           H  
HETATM  140  H54 UNL     1     -13.602   1.490  -3.842  1.00  0.00           H  
HETATM  141  H55 UNL     1     -13.270   0.347  -5.544  1.00  0.00           H  
HETATM  142  H56 UNL     1     -12.522   3.255  -2.966  1.00  0.00           H  
HETATM  143  H57 UNL     1     -10.588   4.558  -2.815  1.00  0.00           H  
HETATM  144  H58 UNL     1     -12.266   2.137  -0.965  1.00  0.00           H  
HETATM  145  H59 UNL     1     -11.455   3.689   0.145  1.00  0.00           H  
HETATM  146  H60 UNL     1     -10.845   0.495  -0.526  1.00  0.00           H  
HETATM  147  H61 UNL     1      -9.703   1.926   0.489  1.00  0.00           H  
HETATM  148  H62 UNL     1      -7.284  -0.587   3.480  1.00  0.00           H  
HETATM  149  H63 UNL     1      -8.236  -1.349   2.215  1.00  0.00           H  
HETATM  150  H64 UNL     1      -7.351   0.101   1.747  1.00  0.00           H  
HETATM  151  H65 UNL     1      -6.619  -3.809   1.689  1.00  0.00           H  
HETATM  152  H66 UNL     1      -7.573  -3.024   2.923  1.00  0.00           H  
HETATM  153  H67 UNL     1      -5.915  -3.389   3.356  1.00  0.00           H  
HETATM  154  H68 UNL     1      -4.917  -1.457   3.707  1.00  0.00           H  
HETATM  155  H69 UNL     1      -4.752   0.834   1.635  1.00  0.00           H  
HETATM  156  H70 UNL     1      -5.887   0.797   2.973  1.00  0.00           H  
HETATM  157  H71 UNL     1      -3.986   1.926   3.657  1.00  0.00           H  
HETATM  158  H72 UNL     1      -4.361   0.492   4.620  1.00  0.00           H  
HETATM  159  H73 UNL     1      -2.448   0.905   5.580  1.00  0.00           H  
HETATM  160  H74 UNL     1      -2.443  -0.820   5.247  1.00  0.00           H  
HETATM  161  H75 UNL     1      -0.931   0.031   4.939  1.00  0.00           H  
HETATM  162  H76 UNL     1      -0.594   2.010   4.740  1.00  0.00           H  
HETATM  163  H77 UNL     1      -1.018   3.343   3.631  1.00  0.00           H  
HETATM  164  H78 UNL     1      -2.271   2.586   4.581  1.00  0.00           H  
HETATM  165  H79 UNL     1      -2.555   1.668   0.917  1.00  0.00           H  
HETATM  166  H80 UNL     1      -2.934   2.841   2.177  1.00  0.00           H  
HETATM  167  H81 UNL     1      -1.057   4.111   1.803  1.00  0.00           H  
HETATM  168  H82 UNL     1      -2.291   3.128  -0.313  1.00  0.00           H  
HETATM  169  H83 UNL     1       1.678  -1.218  -0.328  1.00  0.00           H  
HETATM  170  H84 UNL     1       2.222  -2.634  -2.129  1.00  0.00           H  
HETATM  171  H85 UNL     1       3.891  -2.170  -1.098  1.00  0.00           H  
HETATM  172  H86 UNL     1       4.434  -1.363   0.831  1.00  0.00           H  
HETATM  173  H87 UNL     1       7.326   0.276  -4.029  1.00  0.00           H  
HETATM  174  H88 UNL     1       8.431  -2.251  -3.446  1.00  0.00           H  
HETATM  175  H89 UNL     1       8.543   1.103  -1.977  1.00  0.00           H  
HETATM  176  H90 UNL     1      10.086  -0.081  -4.077  1.00  0.00           H  
HETATM  177  H91 UNL     1      11.877  -0.450   1.448  1.00  0.00           H  
HETATM  178  H92 UNL     1      11.849  -2.715   1.971  1.00  0.00           H  
HETATM  179  H93 UNL     1      13.890  -1.589   1.735  1.00  0.00           H  
HETATM  180  H94 UNL     1      14.401  -3.376   0.713  1.00  0.00           H  
HETATM  181  H95 UNL     1      15.128  -0.035   0.681  1.00  0.00           H  
HETATM  182  H96 UNL     1      16.038  -0.811  -1.036  1.00  0.00           H  
CONECT    1    2   87   88   89
CONECT    2    3   85   90
CONECT    3    4
CONECT    4    5   81   91
CONECT    5    6
CONECT    6    7   79   92
CONECT    7    8   10   93
CONECT    8    9   94   95
CONECT    9   96
CONECT   10   11
CONECT   11   12   77   97
CONECT   12   13
CONECT   13   14   75   98
CONECT   14   15   17   99
CONECT   15   16  100  101
CONECT   16  102
CONECT   17   18
CONECT   18   19   73  103
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   29   71
CONECT   23   24  104  105
CONECT   24   25  106  107
CONECT   25   26   27   28
CONECT   26  108  109  110
CONECT   27  111  112  113
CONECT   28   29  114  115
CONECT   29   30  116
CONECT   30   31   31   68
CONECT   31   32  117
CONECT   32   33  118  119
CONECT   33   34   66  120
CONECT   34   35   36   63
CONECT   35  121  122  123
CONECT   36   37  124  125
CONECT   37   38  126  127
CONECT   38   39   60  128
CONECT   39   40
CONECT   40   41   47  129
CONECT   41   42
CONECT   42   43  130  131
CONECT   43   44   45  132
CONECT   44  133
CONECT   45   46   47  134
CONECT   46  135
CONECT   47   48  136
CONECT   48   49
CONECT   49   50   58  137
CONECT   50   51
CONECT   51   52   54  138
CONECT   52   53  139  140
CONECT   53  141
CONECT   54   55   56  142
CONECT   55  143
CONECT   56   57   58  144
CONECT   57  145
CONECT   58   59  146
CONECT   59  147
CONECT   60   61   62   63
CONECT   61  148  149  150
CONECT   62  151  152  153
CONECT   63   64  154
CONECT   64   65  155  156
CONECT   65   66  157  158
CONECT   66   67   68
CONECT   67  159  160  161
CONECT   68   69   70
CONECT   69  162  163  164
CONECT   70   71  165  166
CONECT   71   72  167
CONECT   72  168
CONECT   73   74   75  169
CONECT   74  170
CONECT   75   76  171
CONECT   76  172
CONECT   77   78   79  173
CONECT   78  174
CONECT   79   80  175
CONECT   80  176
CONECT   81   82   83  177
CONECT   82  178
CONECT   83   84   85  179
CONECT   84  180
CONECT   85   86  181
CONECT   86  182
END
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SMILES for HMDB0035492 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester)

CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5O)OC3CO)OC2CO)C(O)C(O)C1O
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INCHI for HMDB0035492 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester)

InChI=1S/C59H96O27/c1-23-34(65)37(68)41(72)48(78-23)83-45-28(20-61)80-50(43(74)39(45)70)84-46-29(21-62)81-51(44(75)40(46)71)86-53(76)59-16-15-54(2,3)17-25(59)24-9-10-31-56(6)13-12-33(55(4,5)30(56)11-14-57(31,7)58(24,8)18-32(59)64)82-52-47(35(66)26(63)22-77-52)85-49-42(73)38(69)36(67)27(19-60)79-49/h9,23,25-52,60-75H,10-22H2,1-8H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3b,16a)-Dihydroxy-12-oleanen-28-Oate 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] esterGenerator
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidGenerator
Chemical FormulaC59H96O27
Average Molecular Weight1237.3773
Monoisotopic Molecular Weight1236.613897866
IUPAC Name5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number214219-70-2
SMILES
CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5O)OC3CO)OC2CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C59H96O27/c1-23-34(65)37(68)41(72)48(78-23)83-45-28(20-61)80-50(43(74)39(45)70)84-46-29(21-62)81-51(44(75)40(46)71)86-53(76)59-16-15-54(2,3)17-25(59)24-9-10-31-56(6)13-12-33(55(4,5)30(56)11-14-57(31,7)58(24,8)18-32(59)64)82-52-47(35(66)26(63)22-77-52)85-49-42(73)38(69)36(67)27(19-60)79-49/h9,23,25-52,60-75H,10-22H2,1-8H3
InChI KeyISIYNDLTTHPMEA-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Acetal
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.1 g/LALOGPS
logP0.34ALOGPS
logP-2.3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.67ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area433.05 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity289.72 m³·mol⁻¹ChemAxon
Polarizability130.15 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 10V, Positive-QTOFsplash10-02vj-7270202809-3155fa95023a22a86cf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 20V, Positive-QTOFsplash10-016r-4120304809-7954ab968f363d26413e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 40V, Positive-QTOFsplash10-014j-3530206906-b8dc840e6846956c69892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 10V, Negative-QTOFsplash10-014i-6590002404-b63de347db6ce62557732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 20V, Negative-QTOFsplash10-014i-5961100404-ba005d7eca1aaeaf35b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 40V, Negative-QTOFsplash10-004i-3900001202-bf058c05e08cfe5bc9e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 10V, Negative-QTOFsplash10-00kr-1590800400-658d05fbc6f769a1f6472021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 20V, Negative-QTOFsplash10-01w1-8920000101-b50b1a7e200adb8dd6ff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 40V, Negative-QTOFsplash10-0ar0-5800090603-dd2f3452dd61493d97ee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 10V, Positive-QTOFsplash10-002u-5291001207-a9a6ebe6bd44023d948b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 20V, Positive-QTOFsplash10-004i-3930000402-79902613c938810750af2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester 40V, Positive-QTOFsplash10-02p4-9620100202-9fab4c680328d9797e4e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014178
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751782
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.