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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:29:08 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035487

Secondary Accession Numbers

HMDB35487

Metabolite Identification

Common Name

(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid

Description

(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid.

Structure

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


  Mrv0541 05061308302D          

 36 40  0  0  0  0            999 V2000
   -4.3576    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879    1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    3.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610    2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9259    3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6403    4.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    4.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0755    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    3.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5031    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    3.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    5.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    4.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    4.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -0.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -0.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  7  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 11  1  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28  5  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 29 23  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
M  END

HMDB0035487
     RDKit          3D
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.5420    0.0856    2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1975    0.2040    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -0.9525    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 84  1  0
M  END


  Mrv0541 05061308302D          

 36 40  0  0  0  0            999 V2000
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   -2.6465    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    5.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    4.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    4.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -0.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -0.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  7  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 11  1  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28  5  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 29 23  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035487

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-28(27,5)10-9-19-26(3,16-31)22(33)21(32)23(34)29(19,20)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)

> <INCHI_KEY>
YOGUTEYZFFDORB-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41732625460609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11,12-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.3201625226666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.958443747292833

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.606222759747397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787602198055474

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
137.96819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11,12-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035487
     RDKit          3D
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.5420    0.0856    2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -0.4353    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -1.6647    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    0.5662    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    1.6406   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.8542   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.0051   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -1.2228   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.6928   -2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.6658   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.6410   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -0.0949   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -1.5465   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.0105    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.1376    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.3521    1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -0.2911    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    0.1152    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.4363    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -0.8932    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -0.3623    3.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -1.3106    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -2.6290    1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -0.3497    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311   -0.8840    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -0.1001   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   -1.2663   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    1.1078   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251    1.5354   -2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -0.2322   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    0.2356   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.1782   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    0.3072   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.8074   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    0.2040    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -0.9525    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549    0.5243    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    0.7488    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.8245    3.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164   -1.7634    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -2.5644    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013   -1.4514    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748    1.1179    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    0.1093   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    2.3257    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    2.1661   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    1.6721   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    2.4160   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    2.1714   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.1776   -2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.0694   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -2.0414   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -1.4500   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -2.1781   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -0.0622    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.4265    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -1.3449    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -1.3922    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    2.1474    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.8823    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    1.4035    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -1.8238    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -0.4123    3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -1.3742    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -2.9917    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    0.5889    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225   -0.7744    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -2.2072   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -1.3872   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944   -1.0035   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    1.9833   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    0.8191   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    2.4993   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -1.3607   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.3065   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    1.2857   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.1999   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -1.3053   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    2.1852   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.0988   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.3452    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    0.9133    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.8673    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -1.2382    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 12  1  0
 33 17  1  0
 30 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.134   5.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.124   3.349   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.589   5.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.307   5.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.898   2.959   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.939   7.466   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.606   5.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.273   6.696   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.728   4.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.395   3.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.607   2.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.273   2.076   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.274   1.306   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.607   1.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.274   4.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.579   6.964   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.606   4.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.940   3.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.728   5.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.939   5.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.728   9.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.062   8.236   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.395   8.236   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.940   0.536   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.608   3.616   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.062   6.696   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.273   3.616   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.939   4.386   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.395   6.696   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.940   2.076   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.569   5.784   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.728  10.546   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.396   9.006   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.939   9.006   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.606  -0.234   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.274  -0.234   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   17                                                       
CONECT    8    7   20                                                       
CONECT    9   10   19                                                       
CONECT   10    9   28                                                       
CONECT   11   13   25                                                       
CONECT   12   14   27                                                       
CONECT   13   11   30                                                       
CONECT   14   12   30                                                       
CONECT   15   18   25                                                       
CONECT   16   26   31                                                       
CONECT   17    7   18   27                                                  
CONECT   18   15   17   30                                                  
CONECT   19    9   26   29                                                  
CONECT   20    8   28   29                                                  
CONECT   21   22   23   32                                                  
CONECT   22   21   26   33                                                  
CONECT   23   21   29   34                                                  
CONECT   24   30   35   36                                                  
CONECT   25    1    2   11   15                                             
CONECT   26    3   16   19   22                                             
CONECT   27    4   12   17   28                                             
CONECT   28    5   10   20   27                                             
CONECT   29    6   19   20   23                                             
CONECT   30   13   14   18   24                                             
CONECT   31   16                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   24                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0035487
HETATM    1  C1  UNL     1       5.542   0.086   2.661  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.409  -0.435   1.223  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.334  -1.665   1.175  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.943   0.566   0.310  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.002   1.641  -0.185  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.796   0.854  -0.653  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.387   0.005  -1.691  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.427  -1.223  -1.770  1.00  0.00           O  
HETATM    9  O2  UNL     1       5.001   0.693  -2.755  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.714   1.666  -1.277  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.714   0.641  -1.840  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.955  -0.095  -0.804  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.850  -1.546  -1.299  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.743  -0.010   0.445  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.058  -0.138   1.554  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.372  -0.352   1.783  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.144  -0.291   0.548  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.596   0.115   0.804  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.791   1.436   1.409  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.041  -0.893   1.893  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.801  -0.362   3.180  1.00  0.00           O  
HETATM   22  C19 UNL     1      -4.465  -1.311   1.784  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.599  -2.629   1.286  1.00  0.00           O  
HETATM   24  C20 UNL     1      -5.344  -0.350   1.040  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.631  -0.884   1.007  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.835  -0.100  -0.380  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.435  -1.266  -1.198  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.524   1.108  -0.865  1.00  0.00           C  
HETATM   29  O6  UNL     1      -5.225   1.535  -2.129  1.00  0.00           O  
HETATM   30  C24 UNL     1      -3.383  -0.232  -0.406  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.749   0.236  -1.705  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.321  -0.178  -1.810  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.487   0.307  -0.601  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.542   1.807  -0.701  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.198   0.204   0.527  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.024  -0.952   0.985  1.00  0.00           C  
HETATM   37  H1  UNL     1       6.555   0.524   2.742  1.00  0.00           H  
HETATM   38  H2  UNL     1       4.731   0.749   2.949  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.512  -0.824   3.299  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.616  -1.763   0.106  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.761  -2.564   1.477  1.00  0.00           H  
HETATM   42  H6  UNL     1       7.201  -1.451   1.811  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.775   1.118   0.839  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.419   0.109  -0.580  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.682   2.326   0.609  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.524   2.166  -1.003  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.973   1.672  -2.897  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.259   2.416  -0.642  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.139   2.171  -2.169  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.195   1.178  -2.611  1.00  0.00           H  
HETATM   51  H15 UNL     1       2.408  -0.069  -2.407  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.834  -2.041  -1.342  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.564  -1.450  -2.384  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.213  -2.178  -0.700  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.726  -0.062   2.475  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.775   0.427   2.501  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.456  -1.345   2.322  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.340  -1.392   0.257  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.426   2.147   0.852  1.00  0.00           H  
HETATM   60  H24 UNL     1      -1.802   1.882   1.653  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.285   1.404   2.430  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.437  -1.824   1.853  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.645  -0.412   3.724  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.880  -1.374   2.815  1.00  0.00           H  
HETATM   65  H29 UNL     1      -5.459  -2.992   1.611  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.401   0.589   1.626  1.00  0.00           H  
HETATM   67  H31 UNL     1      -7.123  -0.774   1.836  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.908  -2.207  -0.994  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.482  -1.387  -0.844  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.494  -1.003  -2.267  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.544   1.983  -0.188  1.00  0.00           H  
HETATM   72  H36 UNL     1      -6.626   0.819  -0.915  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.204   2.499  -2.259  1.00  0.00           H  
HETATM   74  H38 UNL     1      -3.198  -1.361  -0.478  1.00  0.00           H  
HETATM   75  H39 UNL     1      -3.283  -0.307  -2.523  1.00  0.00           H  
HETATM   76  H40 UNL     1      -2.919   1.286  -1.927  1.00  0.00           H  
HETATM   77  H41 UNL     1      -0.959   0.200  -2.758  1.00  0.00           H  
HETATM   78  H42 UNL     1      -1.335  -1.305  -1.726  1.00  0.00           H  
HETATM   79  H43 UNL     1      -1.611   2.185  -0.670  1.00  0.00           H  
HETATM   80  H44 UNL     1      -0.266   2.099  -1.742  1.00  0.00           H  
HETATM   81  H45 UNL     1      -0.024   2.345   0.086  1.00  0.00           H  
HETATM   82  H46 UNL     1       3.405   0.913   1.409  1.00  0.00           H  
HETATM   83  H47 UNL     1       3.950  -1.867   0.407  1.00  0.00           H  
HETATM   84  H48 UNL     1       3.627  -1.238   2.011  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   36
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   10   35
CONECT    7    8    8    9
CONECT    9   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   33
CONECT   13   52   53   54
CONECT   14   15   15   35
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18   33   58
CONECT   18   19   20   30
CONECT   19   59   60   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   28   30
CONECT   27   68   69   70
CONECT   28   29   71   72
CONECT   29   73
CONECT   30   31   74
CONECT   31   32   75   76
CONECT   32   33   77   78
CONECT   33   34
CONECT   34   79   80   81
CONECT   35   36   82
CONECT   36   83   84
END

HMDB0035487
     RDKit          3D
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    5.5420    0.0856    2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -0.4353    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -1.6647    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    0.5662    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    1.6406   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.8542   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.0051   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -1.2228   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.6928   -2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.6658   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.6410   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -0.0949   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -1.5465   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.0105    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.1376    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.3521    1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -0.2911    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    0.1152    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.4363    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -0.8932    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -0.3623    3.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -1.3106    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -2.6290    1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -0.3497    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311   -0.8840    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -0.1001   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   -1.2663   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    1.1078   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251    1.5354   -2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -0.2322   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    0.2356   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.1782   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    0.3072   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.8074   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    0.2040    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -0.9525    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549    0.5243    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    0.7488    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.8245    3.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164   -1.7634    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -2.5644    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013   -1.4514    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748    1.1179    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    0.1093   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    2.3257    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    2.1661   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    1.6721   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    2.4160   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    2.1714   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.1776   -2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.0694   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -2.0414   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -1.4500   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -2.1781   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -0.0622    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.4265    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -1.3449    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -1.3922    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    2.1474    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.8823    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    1.4035    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -1.8238    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -0.4123    3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -1.3742    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -2.9917    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    0.5889    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225   -0.7744    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -2.2072   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -1.3872   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944   -1.0035   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    1.9833   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    0.8191   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    2.4993   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -1.3607   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.3065   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    1.2857   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.1999   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -1.3053   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    2.1852   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.0988   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.3452    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    0.9133    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.8673    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -1.2382    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 12  1  0
 33 17  1  0
 30 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
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 35 82  1  0
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 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1b,2a,3a)-1,2,3,24-Tetrahydroxy-12-oleanen-28-Oate	Generator
(1b,2a,3a)-1,2,3,24-Tetrahydroxy-12-oleanen-28-Oic acid	Generator
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-Oate	Generator
(1Β,2α,3α)-1,2,3,24-tetrahydroxy-12-oleanen-28-Oate	Generator
(1Β,2α,3α)-1,2,3,24-tetrahydroxy-12-oleanen-28-Oic acid	Generator
10,11,12-Trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

10,11,12-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10,11,12-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

254098-66-3

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-28(27,5)10-9-19-26(3,16-31)22(33)21(32)23(34)29(19,20)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)

InChI Key

YOGUTEYZFFDORB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
11-hydroxysteroid
Hydroxysteroid
Steroid
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035487)
Cell membrane (HMDB: HMDB0035487)

Cellular substructure

Extracellular (HMDB: HMDB0035487)
Membrane (HMDB: HMDB0035487)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035487)

Source

Endogenous

Endogenous (HMDB: HMDB0035487)

Plant

Plant (HMDB: HMDB0035487)

Animal

Animal (HMDB: HMDB0035487)

Exogenous

Food

Food (HMDB: HMDB0035487)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035487)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035487)

Cellular process

Cell signaling (HMDB: HMDB0035487)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035487)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035487)

Nutrient

Nutrient (HMDB: HMDB0035487)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035487)

Emulsifier (HMDB: HMDB0035487)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.32	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.97 m³·mol⁻¹	ChemAxon
Polarizability	57.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.448	31661259
DarkChem	[M-H]-	205.466	31661259
DeepCCS	[M-2H]-	249.336	30932474
DeepCCS	[M+Na]+	224.761	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	221.1	32859911
AllCCS	[M+Na]+	221.5	32859911
AllCCS	[M-H]-	215.3	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	220.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	2915.1	Standard polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	3734.5	Standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	4342.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O)C(O)C(C)(CO)C5CCC43C)C2C1	4254.7	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4240.7	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4251.4	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4267.3	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC43C)C2C1	4189.9	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O)C(O)C(C)(CO)C5CCC43C)C2C1	4079.2	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4184.9	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4142.1	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4169.9	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4213.7	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4076.1	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4180.3	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4186.5	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4100.7	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4217.3	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	3949.9	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4003.4	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3946.0	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3988.1	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4085.2	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4089.4	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4096.0	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3982.4	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3995.2	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4120.5	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,4TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3903.7	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,4TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3905.2	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,4TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3877.5	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,4TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4030.4	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,4TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3931.3	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,5TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3859.7	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(CO)C5CCC43C)C2C1	4465.8	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4458.8	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4471.2	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4499.1	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,1TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC43C)C2C1	4435.4	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(CO)C5CCC43C)C2C1	4529.1	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4632.8	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4587.5	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4593.9	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4639.3	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4530.0	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4621.8	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4627.9	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4553.5	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4644.2	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1	4604.7	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4656.4	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4609.5	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4641.9	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4760.5	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4749.7	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4745.0	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4643.7	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4634.6	Semi standard non polar	33892256
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4785.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-0002900000-919807a8cd207369055b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00lr-2001169000-fae31a2c49613de8054c	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 10V, Positive-QTOF	splash10-05n0-0000920000-376508baf87c5c3dec15	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 20V, Positive-QTOF	splash10-014u-0000900000-321800376e8534f2d5ad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 40V, Positive-QTOF	splash10-00l6-2114900000-999f9c24dbc73736ee48	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 10V, Negative-QTOF	splash10-0udi-0000960000-9aeae5b77ee25802a2c1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 20V, Negative-QTOF	splash10-0pkl-0000910000-b17c969367f2e8c22cd8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 40V, Negative-QTOF	splash10-0a6r-1001900000-2362326be2e1b52d33d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 10V, Positive-QTOF	splash10-0a4i-0000690000-47118fd32c7c1dd044ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 20V, Positive-QTOF	splash10-0a4r-0011930000-b3f69e09ac045dc384c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 40V, Positive-QTOF	splash10-0udi-1922000000-47860975a78b47984531	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 10V, Negative-QTOF	splash10-0udi-0000090000-5e15ec7ab6ea3bad2c07	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 20V, Negative-QTOF	splash10-0udi-0000980000-054f25a1078a46ae31bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid 40V, Negative-QTOF	splash10-0pb9-3000930000-2e0b39d50b0415c30995	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014173

KNApSAcK ID

Not Available

Chemspider ID

35013935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751780

PDB ID

Not Available

ChEBI ID

169308

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid (HMDB0035487)

MOL for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D MOL for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D SDF for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D-SDF for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

PDB for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D PDB for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

SMILES for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

INCHI for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

Structure for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D Structure for HMDB0035487 ((1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra