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Showing metabocard for 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] (HMDB0038983)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:19:48 UTC
Update Date2022-03-07 02:56:01 UTC
HMDB IDHMDB0038983
Secondary Accession Numbers
  • HMDB38983
Metabolite Identification
Common Name28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide]
Description28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 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 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide].
Structure
Data?1563863292
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038983 (28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide])


  Mrv0541 02241207472D          

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M  END
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3D MOL for HMDB0038983 (28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide])

HMDB0038983
     RDKit          3D
28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3...
142149  0  0  0  0  0  0  0  0999 V2000
   -7.1579    5.7171    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038983 (28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide])


  Mrv0541 02241207472D          

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M  END
> <DATABASE_ID>
HMDB0038983

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,49-57H,9-20H2,1-7H3,(H,58,59)

> <INCHI_KEY>
KYRYOPAMFZUNMD-UHFFFAOYSA-N

> <FORMULA>
C48H74O20

> <MOLECULAR_WEIGHT>
971.0892

> <EXACT_MASS>
970.477344808

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
103.63643868823758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.0732901836666673

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.8018261262209

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4778776125679056

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867722968173

> <JCHEM_POLAR_SURFACE_AREA>
318.12

> <JCHEM_REFRACTIVITY>
231.27350000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038983 (28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide])

HMDB0038983
     RDKit          3D
28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3...
142149  0  0  0  0  0  0  0  0999 V2000
   -7.1579    5.7171    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    4.4656    1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695    3.2702    2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1924    3.2494    3.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230    1.9709    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    0.8726    2.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241    1.7806    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864    1.7024   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751    0.7178   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567   -0.6354   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -1.3734    0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5666   -2.3611   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4233   -0.7156    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -0.8898    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    0.2979    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    0.2165    1.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.0787    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398    1.0072    0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941    0.9472    2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190    1.6538    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    2.2137    2.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    1.6736    4.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -0.4890    2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852   -0.6631    3.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -1.2832    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6700   -0.5097    0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369   -1.1563   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839   -1.3341   -1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0532   -0.4652   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2020   -0.2604    1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6965    1.7010    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    2.7237    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.5567   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    2.6859    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0308    1.5365   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6376    0.9623    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    2.2126    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6783    0.5699    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 18 84  1  0
 19 85  1  0
 20 86  1  0
 21 87  1  0
 22 88  1  0
 23 89  1  0
 24 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 27 94  1  0
 27 95  1  0
 27 96  1  0
 29 97  1  0
 30 98  1  0
 30 99  1  0
 31100  1  0
 33101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 38109  1  0
 40110  1  0
 43111  1  0
 44112  1  0
 45113  1  0
 46114  1  0
 48115  1  0
 50116  1  0
 50117  1  0
 51118  1  0
 52119  1  0
 53120  1  0
 54121  1  0
 55122  1  0
 56123  1  0
 57124  1  0
 58125  1  0
 60126  1  0
 60127  1  0
 60128  1  0
 61129  1  0
 61130  1  0
 61131  1  0
 62132  1  0
 63133  1  0
 63134  1  0
 64135  1  0
 64136  1  0
 66137  1  0
 66138  1  0
 66139  1  0
 67140  1  0
 68141  1  0
 68142  1  0
M  END
Download

PDB for HMDB0038983 (28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide])

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.992   5.122   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.001   3.944   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.336   3.174   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.336   1.634   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.001   0.864   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.001  -0.676   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.669  -1.446   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334  -0.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.334  -2.216   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.669   3.174   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.669   1.634   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.334   0.864   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.002   1.634   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.667   0.864   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.667  -0.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.002  -1.446   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.002  -2.986   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.667  -3.756   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.667  -2.986   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667  -1.446   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.667   0.094   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.056   6.836   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.539   6.570   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.013   5.122   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.496   4.855   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.999  -0.676   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.334  -1.446   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.334  -2.986   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.669  -3.756   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.990  -4.937   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.999  -3.756   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.011  -4.937   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.670   0.864   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.336   0.094   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.336  -1.446   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.001  -2.986   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.336  -3.756   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.668  -2.986   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.668  -1.446   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.336  -0.676   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.001  -1.446   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.003  -3.756   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.337  -2.986   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.336   0.864   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.669  -0.676   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.003  -0.676   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.668   1.634   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.003   0.864   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -11.337   1.634   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.337   3.174   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.003   3.944   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.668   3.174   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.669   3.944   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.003   5.484   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.336   3.944   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.670  -2.216   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.003  -1.446   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.337  -2.216   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.337  -3.756   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.003  -4.526   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.670  -3.756   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.003  -6.066   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.337  -6.836   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.669  -4.526   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.669  -1.446   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.003   0.094   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -10.003  -5.296   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.772  -2.781   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12   16                                             
CONECT    9    8                                                            
CONECT   10    2   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12    8   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16    8   15   17   68                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   15   19   21   26                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24                                                       
CONECT   24    2   23   25                                                  
CONECT   25   24                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   36                                                       
CONECT   30   31                                                            
CONECT   31   19   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34    5   33   35                                                  
CONECT   35   34   56                                                       
CONECT   36   29   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   44                                                  
CONECT   41   36   40   45                                                  
CONECT   42   38   43   67                                                  
CONECT   43   42                                                            
CONECT   44   40   47                                                       
CONECT   45   41                                                            
CONECT   46   39                                                            
CONECT   47   44   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52   54                                                  
CONECT   52   47   51   55                                                  
CONECT   53   50                                                            
CONECT   54   51                                                            
CONECT   55   52                                                            
CONECT   56   35   57   61                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62                                                  
CONECT   61   56   60                                                       
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   57                                                            
CONECT   67   42                                                            
CONECT   68   16                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END
Download

3D PDB for HMDB0038983 (28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide])

COMPND    HMDB0038983
HETATM    1  C1  UNL     1      -7.158   5.717   2.020  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.845   4.466   1.464  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.870   3.270   2.134  1.00  0.00           C  
HETATM    4  O2  UNL     1      -7.192   3.249   3.342  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.523   1.971   1.480  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.631   0.873   2.461  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.324   1.781   0.206  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.486   1.702  -1.040  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.375   0.718  -0.958  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.057  -0.635  -0.824  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.836  -1.373   0.172  1.00  0.00           O  
HETATM   12  O4  UNL     1      -6.936  -1.128  -1.760  1.00  0.00           O  
HETATM   13  C9  UNL     1      -7.567  -2.361  -1.653  1.00  0.00           C  
HETATM   14  O5  UNL     1      -8.947  -2.274  -1.551  1.00  0.00           O  
HETATM   15  C10 UNL     1      -9.370  -3.385  -0.831  1.00  0.00           C  
HETATM   16  C11 UNL     1     -10.834  -3.332  -0.478  1.00  0.00           C  
HETATM   17  O6  UNL     1     -11.162  -2.226   0.297  1.00  0.00           O  
HETATM   18  C12 UNL     1      -9.111  -4.613  -1.651  1.00  0.00           C  
HETATM   19  O7  UNL     1      -9.312  -5.718  -0.793  1.00  0.00           O  
HETATM   20  C13 UNL     1      -7.717  -4.715  -2.179  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.838  -5.227  -1.224  1.00  0.00           O  
HETATM   22  C14 UNL     1      -7.210  -3.366  -2.714  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.843  -3.488  -2.855  1.00  0.00           O  
HETATM   24  C15 UNL     1      -4.534   0.611  -2.155  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.192   1.211  -2.264  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.524   1.601  -0.944  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.894   3.091  -0.810  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.228   0.743   0.029  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.617  -0.287   0.528  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.227  -0.697   0.187  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.427   0.531  -0.018  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.044   0.256  -0.217  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.410  -0.496  -1.449  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.423  -0.716   0.917  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.889  -0.890   1.037  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.740   0.298   0.648  1.00  0.00           C  
HETATM   37  O10 UNL     1       4.906   0.217   1.447  1.00  0.00           O  
HETATM   38  C28 UNL     1       6.065   0.079   0.693  1.00  0.00           C  
HETATM   39  O11 UNL     1       7.040   1.007   0.920  1.00  0.00           O  
HETATM   40  C29 UNL     1       7.694   0.947   2.128  1.00  0.00           C  
HETATM   41  C30 UNL     1       6.919   1.654   3.174  1.00  0.00           C  
HETATM   42  O12 UNL     1       5.840   2.214   2.924  1.00  0.00           O  
HETATM   43  O13 UNL     1       7.446   1.674   4.481  1.00  0.00           O  
HETATM   44  C31 UNL     1       7.930  -0.489   2.547  1.00  0.00           C  
HETATM   45  O14 UNL     1       8.985  -0.663   3.403  1.00  0.00           O  
HETATM   46  C32 UNL     1       8.018  -1.283   1.264  1.00  0.00           C  
HETATM   47  O15 UNL     1       8.670  -0.510   0.321  1.00  0.00           O  
HETATM   48  C33 UNL     1       9.737  -1.156  -0.303  1.00  0.00           C  
HETATM   49  O16 UNL     1       9.484  -1.334  -1.665  1.00  0.00           O  
HETATM   50  C34 UNL     1      10.515  -1.965  -2.325  1.00  0.00           C  
HETATM   51  C35 UNL     1      11.605  -2.435  -1.417  1.00  0.00           C  
HETATM   52  O17 UNL     1      12.605  -2.993  -2.218  1.00  0.00           O  
HETATM   53  C36 UNL     1      12.173  -1.333  -0.559  1.00  0.00           C  
HETATM   54  O18 UNL     1      13.112  -0.588  -1.294  1.00  0.00           O  
HETATM   55  C37 UNL     1      11.053  -0.465  -0.063  1.00  0.00           C  
HETATM   56  O19 UNL     1      11.202  -0.260   1.309  1.00  0.00           O  
HETATM   57  C38 UNL     1       6.569  -1.376   0.773  1.00  0.00           C  
HETATM   58  O20 UNL     1       6.631  -1.950  -0.492  1.00  0.00           O  
HETATM   59  C39 UNL     1       2.953   1.554   0.860  1.00  0.00           C  
HETATM   60  C40 UNL     1       2.697   1.701   2.319  1.00  0.00           C  
HETATM   61  C41 UNL     1       3.835   2.724   0.444  1.00  0.00           C  
HETATM   62  C42 UNL     1       1.750   1.557  -0.039  1.00  0.00           C  
HETATM   63  C43 UNL     1       0.866   2.686   0.339  1.00  0.00           C  
HETATM   64  C44 UNL     1      -0.394   2.868  -0.433  1.00  0.00           C  
HETATM   65  C45 UNL     1      -1.031   1.536  -0.915  1.00  0.00           C  
HETATM   66  C46 UNL     1      -0.585   1.465  -2.359  1.00  0.00           C  
HETATM   67  C47 UNL     1      -4.638   0.962   0.357  1.00  0.00           C  
HETATM   68  C48 UNL     1      -5.071   2.213   0.982  1.00  0.00           C  
HETATM   69  H1  UNL     1      -6.997   5.777   3.107  1.00  0.00           H  
HETATM   70  H2  UNL     1      -8.251   5.897   1.830  1.00  0.00           H  
HETATM   71  H3  UNL     1      -6.648   6.551   1.480  1.00  0.00           H  
HETATM   72  H4  UNL     1      -7.263   1.231   3.330  1.00  0.00           H  
HETATM   73  H5  UNL     1      -5.678   0.570   2.953  1.00  0.00           H  
HETATM   74  H6  UNL     1      -7.217  -0.022   2.101  1.00  0.00           H  
HETATM   75  H7  UNL     1      -8.013   0.928   0.322  1.00  0.00           H  
HETATM   76  H8  UNL     1      -7.964   2.681   0.101  1.00  0.00           H  
HETATM   77  H9  UNL     1      -6.181   2.690  -1.430  1.00  0.00           H  
HETATM   78  H10 UNL     1      -7.190   1.308  -1.837  1.00  0.00           H  
HETATM   79  H11 UNL     1      -7.207  -2.821  -0.685  1.00  0.00           H  
HETATM   80  H12 UNL     1      -8.814  -3.463   0.148  1.00  0.00           H  
HETATM   81  H13 UNL     1     -11.492  -3.436  -1.341  1.00  0.00           H  
HETATM   82  H14 UNL     1     -11.017  -4.224   0.180  1.00  0.00           H  
HETATM   83  H15 UNL     1     -11.181  -2.389   1.252  1.00  0.00           H  
HETATM   84  H16 UNL     1      -9.878  -4.735  -2.448  1.00  0.00           H  
HETATM   85  H17 UNL     1      -9.032  -5.509   0.130  1.00  0.00           H  
HETATM   86  H18 UNL     1      -7.717  -5.423  -3.033  1.00  0.00           H  
HETATM   87  H19 UNL     1      -7.071  -4.913  -0.314  1.00  0.00           H  
HETATM   88  H20 UNL     1      -7.750  -3.207  -3.659  1.00  0.00           H  
HETATM   89  H21 UNL     1      -5.457  -4.058  -2.127  1.00  0.00           H  
HETATM   90  H22 UNL     1      -5.177   1.006  -3.014  1.00  0.00           H  
HETATM   91  H23 UNL     1      -4.438  -0.480  -2.480  1.00  0.00           H  
HETATM   92  H24 UNL     1      -3.288   2.124  -2.930  1.00  0.00           H  
HETATM   93  H25 UNL     1      -2.558   0.530  -2.868  1.00  0.00           H  
HETATM   94  H26 UNL     1      -2.994   3.438   0.203  1.00  0.00           H  
HETATM   95  H27 UNL     1      -3.815   3.323  -1.443  1.00  0.00           H  
HETATM   96  H28 UNL     1      -2.157   3.734  -1.340  1.00  0.00           H  
HETATM   97  H29 UNL     1      -3.181  -0.909   1.263  1.00  0.00           H  
HETATM   98  H30 UNL     1      -1.204  -1.403  -0.672  1.00  0.00           H  
HETATM   99  H31 UNL     1      -0.858  -1.303   1.051  1.00  0.00           H  
HETATM  100  H32 UNL     1      -0.428   1.003   1.025  1.00  0.00           H  
HETATM  101  H33 UNL     1       0.586  -1.240  -1.658  1.00  0.00           H  
HETATM  102  H34 UNL     1       2.290  -1.193  -1.261  1.00  0.00           H  
HETATM  103  H35 UNL     1       1.734   0.081  -2.307  1.00  0.00           H  
HETATM  104  H36 UNL     1       1.051  -1.734   0.574  1.00  0.00           H  
HETATM  105  H37 UNL     1       0.865  -0.536   1.835  1.00  0.00           H  
HETATM  106  H38 UNL     1       3.299  -1.761   0.454  1.00  0.00           H  
HETATM  107  H39 UNL     1       3.111  -1.165   2.110  1.00  0.00           H  
HETATM  108  H40 UNL     1       4.082   0.256  -0.391  1.00  0.00           H  
HETATM  109  H41 UNL     1       5.736   0.172  -0.390  1.00  0.00           H  
HETATM  110  H42 UNL     1       8.686   1.440   1.961  1.00  0.00           H  
HETATM  111  H43 UNL     1       7.496   0.853   5.047  1.00  0.00           H  
HETATM  112  H44 UNL     1       6.970  -0.791   3.068  1.00  0.00           H  
HETATM  113  H45 UNL     1       9.101  -1.644   3.519  1.00  0.00           H  
HETATM  114  H46 UNL     1       8.449  -2.297   1.393  1.00  0.00           H  
HETATM  115  H47 UNL     1       9.790  -2.164   0.152  1.00  0.00           H  
HETATM  116  H48 UNL     1      10.089  -2.860  -2.824  1.00  0.00           H  
HETATM  117  H49 UNL     1      10.869  -1.278  -3.116  1.00  0.00           H  
HETATM  118  H50 UNL     1      11.214  -3.257  -0.775  1.00  0.00           H  
HETATM  119  H51 UNL     1      12.146  -3.618  -2.849  1.00  0.00           H  
HETATM  120  H52 UNL     1      12.695  -1.774   0.341  1.00  0.00           H  
HETATM  121  H53 UNL     1      13.981  -1.043  -1.172  1.00  0.00           H  
HETATM  122  H54 UNL     1      11.070   0.550  -0.518  1.00  0.00           H  
HETATM  123  H55 UNL     1      11.751   0.543   1.466  1.00  0.00           H  
HETATM  124  H56 UNL     1       5.959  -1.938   1.490  1.00  0.00           H  
HETATM  125  H57 UNL     1       6.684  -1.263  -1.203  1.00  0.00           H  
HETATM  126  H58 UNL     1       2.986   2.728   2.698  1.00  0.00           H  
HETATM  127  H59 UNL     1       3.367   1.019   2.926  1.00  0.00           H  
HETATM  128  H60 UNL     1       1.695   1.523   2.685  1.00  0.00           H  
HETATM  129  H61 UNL     1       4.035   3.426   1.287  1.00  0.00           H  
HETATM  130  H62 UNL     1       4.808   2.314   0.142  1.00  0.00           H  
HETATM  131  H63 UNL     1       3.390   3.260  -0.426  1.00  0.00           H  
HETATM  132  H64 UNL     1       2.183   1.811  -1.059  1.00  0.00           H  
HETATM  133  H65 UNL     1       0.648   2.727   1.444  1.00  0.00           H  
HETATM  134  H66 UNL     1       1.482   3.627   0.202  1.00  0.00           H  
HETATM  135  H67 UNL     1      -0.167   3.543  -1.283  1.00  0.00           H  
HETATM  136  H68 UNL     1      -1.060   3.419   0.249  1.00  0.00           H  
HETATM  137  H69 UNL     1      -1.303   2.101  -2.962  1.00  0.00           H  
HETATM  138  H70 UNL     1       0.379   2.020  -2.531  1.00  0.00           H  
HETATM  139  H71 UNL     1      -0.556   0.501  -2.822  1.00  0.00           H  
HETATM  140  H72 UNL     1      -4.981   0.162   1.091  1.00  0.00           H  
HETATM  141  H73 UNL     1      -4.512   2.480   1.886  1.00  0.00           H  
HETATM  142  H74 UNL     1      -5.282   3.084   0.323  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   68
CONECT    6   72   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   24   67
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   22   79
CONECT   14   15
CONECT   15   16   18   80
CONECT   16   17   81   82
CONECT   17   83
CONECT   18   19   20   84
CONECT   19   85
CONECT   20   21   22   86
CONECT   21   87
CONECT   22   23   88
CONECT   23   89
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   28   65
CONECT   27   94   95   96
CONECT   28   29   29   67
CONECT   29   30   97
CONECT   30   31   98   99
CONECT   31   32   65  100
CONECT   32   33   34   62
CONECT   33  101  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37   59  108
CONECT   37   38
CONECT   38   39   57  109
CONECT   39   40
CONECT   40   41   44  110
CONECT   41   42   42   43
CONECT   43  111
CONECT   44   45   46  112
CONECT   45  113
CONECT   46   47   57  114
CONECT   47   48
CONECT   48   49   55  115
CONECT   49   50
CONECT   50   51  116  117
CONECT   51   52   53  118
CONECT   52  119
CONECT   53   54   55  120
CONECT   54  121
CONECT   55   56  122
CONECT   56  123
CONECT   57   58  124
CONECT   58  125
CONECT   59   60   61   62
CONECT   60  126  127  128
CONECT   61  129  130  131
CONECT   62   63  132
CONECT   63   64  133  134
CONECT   64   65  135  136
CONECT   65   66
CONECT   66  137  138  139
CONECT   67   68  140
CONECT   68  141  142
END
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SMILES for HMDB0038983 (28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide])

COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0038983 (28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide])

InChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,49-57H,9-20H2,1-7H3,(H,58,59)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-Oate 3-[arabinosyl-(1->3)-glucuronide]Generator
3,5-Dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylateGenerator
Chemical FormulaC48H74O20
Average Molecular Weight971.0892
Monoisotopic Molecular Weight970.477344808
IUPAC Name3,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name3,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number359775-97-6
SMILES
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,49-57H,9-20H2,1-7H3,(H,58,59)
InChI KeyKYRYOPAMFZUNMD-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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Beta-hydroxy acid
  • Pyran
  • Hydroxy acid
  • Oxane
  • Methyl ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • 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 Solubility0.21 g/LALOGPS
logP1.58ALOGPS
logP1.07ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area318.12 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity231.27 m³·mol⁻¹ChemAxon
Polarizability103.64 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-326.26930932474
DeepCCS[M+Na]+300.21130932474
AllCCS[M+H]+301.532859911
AllCCS[M+H-H2O]+301.832859911
AllCCS[M+NH4]+301.232859911
AllCCS[M+Na]+301.132859911
AllCCS[M-H]-260.332859911
AllCCS[M+Na-2H]-266.432859911
AllCCS[M+HCOO]-273.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 10V, Positive-QTOFsplash10-0ir4-0400409665-34143005f89b03e2f0202016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 20V, Positive-QTOFsplash10-03ka-0200419130-00a8e1498f7cf2082f9a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 40V, Positive-QTOFsplash10-01ta-1300709121-6fadbaf52480bbeb50aa2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 10V, Negative-QTOFsplash10-0mii-1400013449-eebb993cadcb8a2eee222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 20V, Negative-QTOFsplash10-03di-4900108453-eee9879cbc2966d3b6122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 40V, Negative-QTOFsplash10-01ox-9600124300-4ff9a76820c50f323ac32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 10V, Positive-QTOFsplash10-00di-0000202329-04c39cc4078a580c1e322021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 20V, Positive-QTOFsplash10-00fr-0902635023-765cdd0916a838c0ddea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 40V, Positive-QTOFsplash10-00e9-2915560034-de296f030bd24c895f7f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 10V, Negative-QTOFsplash10-014i-0400000149-7f3f11c8ec8272bc7d3b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 20V, Negative-QTOFsplash10-0a4i-7400000195-b4e5c32fbeb7e779ed7d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] 40V, Negative-QTOFsplash10-066u-5200009154-14bc6070226b879853462021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018469
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752504
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.