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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:22:12 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040784

Secondary Accession Numbers

HMDB40784

Metabolite Identification

Common Name

(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid

Description

(3beta,19alpha)-3,19,23,24-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 (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid.

Structure

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


  Mrv0541 02241209302D          

 36 40  0  0  0  0            999 V2000
   -2.8579   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -0.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 11  1  0  0  0  0
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  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END

HMDB0040784
     RDKit          3D
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.6173    2.4821   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 84  1  0
M  END


  Mrv0541 02241209302D          

 36 40  0  0  0  0            999 V2000
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    0.0000    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040784

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC34C)C2C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-25(2)12-14-29(24(35)36)15-13-27(4)18(22(29)23(25)34)6-7-19-26(3)10-9-21(33)30(16-31,17-32)20(26)8-11-28(19,27)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)

> <INCHI_KEY>
SWKIMTSJFCDAEL-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.617684756998536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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>
3.65

> <JCHEM_LOGP>
2.8804337830000017

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.055291431069303

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643560791397702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.819891388230805

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
138.61239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040784
     RDKit          3D
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.6173    2.4821   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.0779   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    1.1703   -2.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414    0.1623   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -1.1786   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.1759    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -1.1670    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -2.1509    2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -0.1198    2.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -2.4463    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -2.3502    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -1.3325    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -1.6970    2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.0466    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.0694    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    1.1730    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.1076    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    0.1594    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.7764    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    1.5266    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    2.5603    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    2.1741   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    2.9607   -1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.7651   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    0.6737   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -0.6668   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    0.4547   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -0.8276   -2.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -0.2099   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.3529   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -1.1003   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.2551    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -2.5408    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    0.0557    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    0.6405   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -0.1423   -2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.4348    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    2.8561   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    3.1575   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.6101   -3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230    0.2053   -3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    1.8775   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283    0.0401   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    0.5823    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -1.6957   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -1.8331   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.7302    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -3.1331    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -3.0365   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -3.3932    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -2.1851   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -2.6962    2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.9038    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -1.8626    3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    2.0248    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.8783    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    1.6426    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -0.4193    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -0.8215    3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -1.7080    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -0.2825    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    1.9491    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    1.5097    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    3.0616    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    3.4568    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    2.3821   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    3.2701   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    1.1244    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    1.2164   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8835   -0.7324   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    1.1456   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    0.7352   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -0.8731   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.1955   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -0.9281   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    0.6356   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.5631   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -2.1354   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -2.8338    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -2.5092    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -3.4192    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.8397    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.5797   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -0.2464   -2.8922 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
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 34  6  1  0
 32 12  1  0
 32 17  1  0
 29 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
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.335  -1.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -2.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -3.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -2.881   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -1.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.571   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.881   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -1.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.571   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.571   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   0.969   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   0.969   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -1.341   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.571   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   0.969   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.739   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.739   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   3.279   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   4.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   3.279   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668  -3.651   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.771  -4.984   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.231  -4.984   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.259  -5.383   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.743  -5.383   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   0.199   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.199   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -2.111   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.199   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668   0.969   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -1.341   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.231   5.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.771   5.383   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334   4.049   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    9    5   14                                                  
CONECT   11    9   12   15   30                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   31                                             
CONECT   18   17   12   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   34   35                                             
CONECT   22   21   18   36                                                  
CONECT   23    2                                                            
CONECT   24    3   26                                                       
CONECT   25    3   27                                                       
CONECT   26   24                                                            
CONECT   27   25                                                            
CONECT   28    5                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   17   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   21                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0040784
HETATM    1  C1  UNL     1       4.617   2.482  -0.783  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.424   1.078  -1.362  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.740   1.170  -2.828  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.441   0.162  -0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.838  -1.179  -0.514  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.713  -1.176   0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.357  -1.167   1.839  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.226  -2.151   2.617  1.00  0.00           O  
HETATM    9  O2  UNL     1       5.107  -0.120   2.295  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.943  -2.446   0.337  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.474  -2.350   0.194  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.800  -1.333   1.074  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.020  -1.697   2.516  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.496  -0.047   0.782  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.851   1.069   0.982  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.547   1.173   1.488  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.292  -0.108   1.566  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.758   0.159   1.233  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.581  -0.776   2.163  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.164   1.527   1.693  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.533   2.560   0.716  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.632   2.174  -0.716  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.594   2.961  -1.398  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.133   0.765  -0.789  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.508   0.674  -0.223  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.950  -0.667  -0.304  1.00  0.00           O  
HETATM   27  C23 UNL     1      -4.261   0.455  -2.284  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.720  -0.828  -2.511  1.00  0.00           O  
HETATM   29  C24 UNL     1      -3.147  -0.210  -0.146  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.030  -0.353  -1.136  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.848  -1.100  -0.671  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.690  -1.255   0.811  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.314  -2.541   1.268  1.00  0.00           C  
HETATM   34  C29 UNL     1       2.892   0.056   0.280  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.001   0.641  -1.104  1.00  0.00           C  
HETATM   36  O6  UNL     1       2.554  -0.142  -2.124  1.00  0.00           O  
HETATM   37  H1  UNL     1       4.646   2.435   0.315  1.00  0.00           H  
HETATM   38  H2  UNL     1       5.609   2.856  -1.152  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.860   3.158  -1.198  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.940   1.610  -3.426  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.123   0.205  -3.239  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.616   1.878  -2.916  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.328   0.040  -1.421  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.785   0.582   0.232  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.561  -1.696  -1.456  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.650  -1.833  -0.076  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.767   0.730   2.693  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.176  -3.133   1.197  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.309  -3.037  -0.557  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.111  -3.393   0.351  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.247  -2.185  -0.891  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.543  -2.696   2.599  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.568  -0.904   3.066  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.075  -1.863   3.089  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.332   2.025   0.779  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.048   1.878   0.787  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.402   1.643   2.513  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.270  -0.419   2.655  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.136  -0.822   3.165  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.851  -1.708   1.684  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.587  -0.282   2.356  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.355   1.949   2.349  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.014   1.510   2.455  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.527   3.062   0.953  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.838   3.457   0.755  1.00  0.00           H  
HETATM   66  H30 UNL     1      -2.692   2.382  -1.215  1.00  0.00           H  
HETATM   67  H31 UNL     1      -4.279   3.270  -2.260  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.662   1.124   0.755  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.185   1.216  -0.942  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.883  -0.732  -0.568  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.083   1.146  -2.640  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.372   0.735  -2.850  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.689  -0.873  -2.720  1.00  0.00           H  
HETATM   74  H38 UNL     1      -3.706  -1.195  -0.184  1.00  0.00           H  
HETATM   75  H39 UNL     1      -2.444  -0.928  -2.021  1.00  0.00           H  
HETATM   76  H40 UNL     1      -1.756   0.636  -1.612  1.00  0.00           H  
HETATM   77  H41 UNL     1       0.057  -0.563  -1.085  1.00  0.00           H  
HETATM   78  H42 UNL     1      -0.775  -2.135  -1.110  1.00  0.00           H  
HETATM   79  H43 UNL     1      -2.101  -2.834   0.520  1.00  0.00           H  
HETATM   80  H44 UNL     1      -1.695  -2.509   2.311  1.00  0.00           H  
HETATM   81  H45 UNL     1      -0.638  -3.419   1.290  1.00  0.00           H  
HETATM   82  H46 UNL     1       3.365   0.840   0.952  1.00  0.00           H  
HETATM   83  H47 UNL     1       2.388   1.580  -1.102  1.00  0.00           H  
HETATM   84  H48 UNL     1       3.142  -0.246  -2.892  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   35
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   10   34
CONECT    7    8    8    9
CONECT    9   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   32
CONECT   13   52   53   54
CONECT   14   15   15   34
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18   32   58
CONECT   18   19   20   29
CONECT   19   59   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   24   66
CONECT   23   67
CONECT   24   25   27   29
CONECT   25   26   68   69
CONECT   26   70
CONECT   27   28   71   72
CONECT   28   73
CONECT   29   30   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33
CONECT   33   79   80   81
CONECT   34   35   82
CONECT   35   36   83
CONECT   36   84
END

HMDB0040784
     RDKit          3D
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.6173    2.4821   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.0779   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    1.1703   -2.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414    0.1623   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -1.1786   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.1759    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -1.1670    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -2.1509    2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -0.1198    2.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -2.4463    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -2.3502    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -1.3325    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -1.6970    2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.0466    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.0694    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    1.1730    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.1076    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    0.1594    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.7764    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    1.5266    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    2.5603    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    2.1741   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    2.9607   -1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.7651   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    0.6737   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -0.6668   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    0.4547   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -0.8276   -2.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -0.2099   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.3529   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -1.1003   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.2551    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -2.5408    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    0.0557    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    0.6405   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -0.1423   -2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.4348    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    2.8561   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    3.1575   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.6101   -3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230    0.2053   -3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    1.8775   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283    0.0401   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    0.5823    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -1.6957   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -1.8331   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.7302    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -3.1331    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -3.0365   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -3.3932    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -2.1851   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -2.6962    2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.9038    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -1.8626    3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    2.0248    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.8783    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    1.6426    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -0.4193    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -0.8215    3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -1.7080    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -0.2825    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    1.9491    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    1.5097    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    3.0616    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    3.4568    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    2.3821   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    3.2701   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    1.1244    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    1.2164   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8835   -0.7324   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    1.1456   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    0.7352   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -0.8731   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.1955   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -0.9281   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    0.6356   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.5631   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -2.1354   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -2.8338    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -2.5092    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -3.4192    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.8397    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.5797   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -0.2464   -2.8922 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
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 34  6  1  0
 32 12  1  0
 32 17  1  0
 29 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
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,19a)-3,19,23,24-Tetrahydroxy-12-oleanen-28-Oate	Generator
(3b,19a)-3,19,23,24-Tetrahydroxy-12-oleanen-28-Oic acid	Generator
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-Oate	Generator
(3Β,19α)-3,19,23,24-tetrahydroxy-12-oleanen-28-Oate	Generator
(3Β,19α)-3,19,23,24-tetrahydroxy-12-oleanen-28-Oic acid	Generator
1,10-Dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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

1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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

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

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC34C)C2C1O)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-25(2)12-14-29(24(35)36)15-13-27(4)18(22(29)23(25)34)6-7-19-26(3)10-9-21(33)30(16-31,17-32)20(26)8-11-28(19,27)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)

InChI Key

SWKIMTSJFCDAEL-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
Steroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040784)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040784)

Source

Endogenous

Endogenous (HMDB: HMDB0040784)

Plant

Plant (HMDB: HMDB0040784)

Animal

Animal (HMDB: HMDB0040784)

Exogenous

Food

Food (HMDB: HMDB0040784)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040784)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040784)

Cellular process

Cell signaling (HMDB: HMDB0040784)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040784)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040784)

Nutrient

Nutrient (HMDB: HMDB0040784)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040784)

Emulsifier (HMDB: HMDB0040784)

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	0.017 g/L	ALOGPS
logP	3.65	ALOGPS
logP	2.88	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.64	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	3	ChemAxon
Refractivity	138.61 m³·mol⁻¹	ChemAxon
Polarizability	57.62 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]+	215.188	31661259
DarkChem	[M-H]-	206.135	31661259
DeepCCS	[M-2H]-	252.261	30932474
DeepCCS	[M+Na]+	227.809	30932474
AllCCS	[M+H]+	217.9	32859911
AllCCS	[M+H-H2O]+	216.4	32859911
AllCCS	[M+NH4]+	219.2	32859911
AllCCS	[M+Na]+	219.5	32859911
AllCCS	[M-H]-	214.9	32859911
AllCCS	[M+Na-2H]-	217.2	32859911
AllCCS	[M+HCOO]-	219.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC34C)C2C1O)C(O)=O	3058.9	Standard polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC34C)C2C1O)C(O)=O	3701.3	Standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC34C)C2C1O)C(O)=O	4508.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO)(CO)C5CCC43C)C2C1O	4334.6	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4308.4	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4332.5	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,1TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC43C)C2C1O	4237.1	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO)(CO)C5CCC43C)C2C1O	4211.1	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4313.2	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4294.3	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4168.9	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4317.7	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4258.0	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4197.0	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4117.8	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4120.2	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4285.6	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4176.0	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4123.7	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4082.8	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4197.5	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,4TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4067.4	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,4TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4007.9	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,4TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4123.5	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,4TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4029.0	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,5TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	3964.9	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(CO)(CO)C5CCC43C)C2C1O	4560.0	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4543.2	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4548.8	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC43C)C2C1O	4478.8	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-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)CCC(O[Si](C)(C)C(C)(C)C)C(CO)(CO)C5CCC43C)C2C1O	4652.9	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(CO)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4742.8	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(CO)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4713.2	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4617.7	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4752.6	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4676.1	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,2TBDMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4640.5	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-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)CCC(O[Si](C)(C)C(C)(C)C)C(CO)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4762.1	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-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)CCC(O[Si](C)(C)C(C)(C)C)C(CO)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4751.3	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4922.5	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(CO)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4818.1	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4762.7	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4708.7	Semi standard non polar	33892256
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid,3TBDMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4820.3	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 - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-1007900000-a2c3d056b1023402cbde	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1003019000-b5a238da751f1551f000	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 - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 10V, Positive-QTOF	splash10-00kr-0000910000-e857a10c7a0b42c4b1d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 20V, Positive-QTOF	splash10-014i-0001900000-91cc8b69441c6ff5fe31	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 40V, Positive-QTOF	splash10-00kf-2115900000-f8d4db596574c86d9f3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 10V, Negative-QTOF	splash10-0udr-0000960000-997e83c87d3dceabc54b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 20V, Negative-QTOF	splash10-0a4l-0000910000-ad6a839a55d7d84c43de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 40V, Negative-QTOF	splash10-052f-1000900000-7dfadf52b36f1c4f8389	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 10V, Negative-QTOF	splash10-0udi-0000090000-0ac24b9167c1f1bdf7db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 20V, Negative-QTOF	splash10-05i0-0000900000-c904711d308886db5574	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 40V, Negative-QTOF	splash10-0006-0000900000-6b4bebeced1609c74b12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 10V, Positive-QTOF	splash10-0a4i-0000690000-799baad269f1a4ecd44b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 20V, Positive-QTOF	splash10-0a4u-0101910000-8eeb77603d7414c27b96	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 40V, Positive-QTOF	splash10-052r-3907400000-8b407bde1f935eb6c2c9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020600

KNApSAcK ID

Not Available

Chemspider ID

35015026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752936

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid (HMDB0040784)

MOL for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D MOL for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D SDF for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D-SDF for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

PDB for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D PDB for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

SMILES for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

INCHI for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

Structure for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

3D Structure for HMDB0040784 ((3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra