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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:12:36 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035257

Secondary Accession Numbers

HMDB35257

Metabolite Identification

Common Name

Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate

Description

Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 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 Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate.

Structure

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


  Mrv0541 05061308202D          

 35 39  0  0  0  0            999 V2000
    4.3110   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4544   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   -3.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7412   -2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    2.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
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 31 30  1  0  0  0  0
 32 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35  7  1  0  0  0  0
 35 25  1  0  0  0  0
M  END

HMDB0035257
     RDKit          3D
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate
 83 87  0  0  0  0  0  0  0  0999 V2000
   -7.2193    2.8365    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    2.3215    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 83  1  0
M  END


  Mrv0541 05061308202D          

 35 39  0  0  0  0            999 V2000
    4.3110   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7412   -2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    2.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 26  1  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28  3  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  4  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  5  1  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
 31  6  1  0  0  0  0
 31 13  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35  7  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035257

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3

> <INCHI_KEY>
YAXQAGGRDUKRGH-UHFFFAOYSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.7104

> <EXACT_MASS>
484.355260024

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30426082473765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.054376851333335

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270323606139907

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485935716712905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854491014567433

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
141.01829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035257
     RDKit          3D
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate
 83 87  0  0  0  0  0  0  0  0999 V2000
   -7.2193    2.8365    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    2.3215    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    1.0420   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246    0.3928   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    0.4722   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    1.4386   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -0.8638   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -1.8609   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -1.8737    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -2.1673    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -2.9415    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -2.4597   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -1.2418    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.6732    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.2363    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.5115    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.5215    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    1.1510    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    1.5104    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.6102   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    1.2052   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.3629   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.8064    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.2229    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    0.9132    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -0.1514    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    0.7473   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481    2.1260   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -0.1872   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -1.4715   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    0.2780   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -1.1213   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.4852    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -0.8152   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -1.5207   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7225    2.0488    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0639    3.7057    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9074    3.1111    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    1.0224   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    1.5949   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    2.4386   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.7472   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8791   -1.3148   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769   -2.8684   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -1.6306   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -3.2556    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   -1.7017    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -1.7988    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -3.4070    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -3.7807   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -2.1737   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -3.3293   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -0.8428    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -2.6275    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.8408    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.5132    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955    0.1674    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    1.8534    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    2.5644    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    0.8244   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    2.0063   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    2.7490   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    3.2428   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    1.7169    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    2.9161    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    1.9518    2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.3262    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    1.7848    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -0.4186    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    2.1131   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    2.9385    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    2.2932   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390    0.2035   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -0.2009   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409   -1.6297    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.2127   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -1.8875   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -1.3172    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -2.5970    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -1.4172    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.1461   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -1.1472   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.5953   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 17  5  1  0
 34 20  1  0
 16  9  1  0
 31 21  1  0
 34 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  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       8.047  -0.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.371   4.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.049  -0.918   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.393  -5.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.048  -3.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.376  -0.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.348   2.397   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.382   0.622   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.716  -0.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.716  -4.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.717  -2.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.383  -1.688   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.382  -3.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.047   0.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.047   2.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.381  -1.688   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.715  -2.458   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.715   2.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.373  -5.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.048  -0.148   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.714   0.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.049  -3.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.716  -1.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.717  -3.998   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.391   4.112   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.381  -0.148   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.381   2.932   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.049  -2.458   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.383  -4.768   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.048  -1.688   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.382  -2.458   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.846  -7.395   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.050  -4.768   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.918   5.559   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.874   3.844   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   35                                                            
CONECT    8    9   20                                                       
CONECT    9    8   23                                                       
CONECT   10   13   22                                                       
CONECT   11   12   24                                                       
CONECT   12   11   28                                                       
CONECT   13   10   31                                                       
CONECT   14   15   26                                                       
CONECT   15   14   27                                                       
CONECT   16   17   26                                                       
CONECT   17   16   30                                                       
CONECT   18   21   27                                                       
CONECT   19   29   32                                                       
CONECT   20    8   21   30                                                  
CONECT   21   18   20   26                                                  
CONECT   22   10   28   29                                                  
CONECT   23    9   28   31                                                  
CONECT   24   11   29   33                                                  
CONECT   25   27   34   35                                                  
CONECT   26    1   14   16   21                                             
CONECT   27    2   15   18   25                                             
CONECT   28    3   12   22   23                                             
CONECT   29    4   19   22   24                                             
CONECT   30    5   17   20   31                                             
CONECT   31    6   13   23   30                                             
CONECT   32   19                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35    7   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0035257
HETATM    1  C1  UNL     1      -7.219   2.836   0.852  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.989   2.322   0.361  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.959   1.042  -0.174  1.00  0.00           C  
HETATM    4  O2  UNL     1      -7.025   0.393  -0.201  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.664   0.472  -0.702  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.255   1.439  -1.815  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.950  -0.864  -1.247  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.845  -1.861  -1.178  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.192  -1.874   0.211  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.223  -2.167   1.256  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.142  -2.941   0.263  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.866  -2.460  -0.393  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.288  -1.242   0.275  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.028  -1.673   1.733  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.330  -0.236   0.378  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.608  -0.512   0.350  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.693   0.522   0.452  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.925   1.151   0.549  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.236   1.510   0.096  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.203   0.610  -0.594  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.572   1.205  -0.305  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.658   2.363  -1.293  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.693   1.806   1.059  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.734   1.223   1.958  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.059   0.913   1.355  1.00  0.00           C  
HETATM   26  O3  UNL     1       5.622  -0.151   2.066  1.00  0.00           O  
HETATM   27  C24 UNL     1       5.046   0.747  -0.124  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.448   2.126  -0.669  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.097  -0.187  -0.678  1.00  0.00           C  
HETATM   30  O4  UNL     1       6.077  -1.472  -0.250  1.00  0.00           O  
HETATM   31  C27 UNL     1       3.701   0.278  -0.642  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.502  -1.121  -0.133  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.142  -1.485   0.332  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.998  -0.815  -0.388  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.026  -1.521  -1.753  1.00  0.00           C  
HETATM   36  H1  UNL     1      -7.722   2.049   1.486  1.00  0.00           H  
HETATM   37  H2  UNL     1      -7.064   3.706   1.520  1.00  0.00           H  
HETATM   38  H3  UNL     1      -7.907   3.111   0.048  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.471   1.022  -2.455  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.153   1.595  -2.456  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.013   2.439  -1.392  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.213  -0.747  -2.339  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.879  -1.315  -0.798  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.277  -2.868  -1.389  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.072  -1.631  -1.936  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.382  -3.256   1.334  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.198  -1.702   1.086  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.851  -1.799   2.254  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.994  -3.407   1.253  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.513  -3.781  -0.397  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.175  -2.174  -1.420  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.178  -3.329  -0.369  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.349  -0.843   2.346  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.472  -2.627   1.814  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.070  -1.841   2.146  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.398   1.513   0.703  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.296   0.167   1.348  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.546   1.853   1.030  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.546   2.564   0.216  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.925   0.824  -1.683  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.969   2.006  -2.315  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.603   2.749  -1.518  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.168   3.243  -0.929  1.00  0.00           H  
HETATM   64  H29 UNL     1       1.722   1.717   1.638  1.00  0.00           H  
HETATM   65  H30 UNL     1       2.873   2.916   1.042  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.840   1.952   2.819  1.00  0.00           H  
HETATM   67  H32 UNL     1       3.301   0.326   2.448  1.00  0.00           H  
HETATM   68  H33 UNL     1       5.733   1.785   1.642  1.00  0.00           H  
HETATM   69  H34 UNL     1       5.083  -0.419   2.847  1.00  0.00           H  
HETATM   70  H35 UNL     1       6.593   2.113  -0.650  1.00  0.00           H  
HETATM   71  H36 UNL     1       5.234   2.938   0.055  1.00  0.00           H  
HETATM   72  H37 UNL     1       5.207   2.293  -1.701  1.00  0.00           H  
HETATM   73  H38 UNL     1       7.139   0.204  -0.446  1.00  0.00           H  
HETATM   74  H39 UNL     1       6.086  -0.201  -1.791  1.00  0.00           H  
HETATM   75  H40 UNL     1       6.641  -1.630   0.527  1.00  0.00           H  
HETATM   76  H41 UNL     1       3.837   0.213  -1.740  1.00  0.00           H  
HETATM   77  H42 UNL     1       3.863  -1.888  -0.868  1.00  0.00           H  
HETATM   78  H43 UNL     1       4.158  -1.317   0.779  1.00  0.00           H  
HETATM   79  H44 UNL     1       2.013  -2.597   0.136  1.00  0.00           H  
HETATM   80  H45 UNL     1       2.052  -1.417   1.433  1.00  0.00           H  
HETATM   81  H46 UNL     1       0.234  -1.146  -2.428  1.00  0.00           H  
HETATM   82  H47 UNL     1       1.974  -1.147  -2.247  1.00  0.00           H  
HETATM   83  H48 UNL     1       1.144  -2.595  -1.689  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   17
CONECT    6   39   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   11   16
CONECT   10   46   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   15   34
CONECT   14   53   54   55
CONECT   15   16   16   18
CONECT   16   17
CONECT   17   56   57
CONECT   18   19   19   58
CONECT   19   20   59
CONECT   20   21   34   60
CONECT   21   22   23   31
CONECT   22   61   62   63
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   26   27   68
CONECT   26   69
CONECT   27   28   29   31
CONECT   28   70   71   72
CONECT   29   30   73   74
CONECT   30   75
CONECT   31   32   76
CONECT   32   33   77   78
CONECT   33   34   79   80
CONECT   34   35
CONECT   35   81   82   83
END

HMDB0035257
     RDKit          3D
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate
 83 87  0  0  0  0  0  0  0  0999 V2000
   -7.2193    2.8365    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    2.3215    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    1.0420   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246    0.3928   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    0.4722   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    1.4386   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -0.8638   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -1.8609   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -1.8737    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -2.1673    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -2.9415    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -2.4597   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -1.2418    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.6732    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.2363    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.5115    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.5215    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    1.1510    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    1.5104    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.6102   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    1.2052   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.3629   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.8064    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.2229    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    0.9132    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -0.1514    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    0.7473   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481    2.1260   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -0.1872   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -1.4715   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    0.2780   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -1.1213   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.4852    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -0.8152   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -1.5207   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7225    2.0488    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0639    3.7057    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9074    3.1111    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    1.0224   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    1.5949   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    2.4386   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.7472   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8791   -1.3148   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769   -2.8684   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -1.6306   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -3.2556    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   -1.7017    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -1.7988    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -3.4070    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -3.7807   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -2.1737   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -3.3293   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -0.8428    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -2.6275    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.8408    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.5132    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955    0.1674    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    1.8534    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    2.5644    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    0.8244   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    2.0063   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    2.7490   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    3.2428   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    1.7169    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    2.9161    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    1.9518    2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.3262    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    1.7848    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -0.4186    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    2.1131   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    2.9385    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    2.2932   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390    0.2035   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -0.2009   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409   -1.6297    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.2127   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -1.8875   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -1.3172    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -2.5970    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -1.4172    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.1461   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -1.1472   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.5953   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 17  5  1  0
 34 20  1  0
 16  9  1  0
 31 21  1  0
 34 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-Oic acid	Generator
Methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylic acid	HMDB

Chemical Formula

C₃₁H₄₈O₄

Average Molecular Weight

484.7104

Monoisotopic Molecular Weight

484.355260024

IUPAC Name

methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate

Traditional Name

methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxylate

CAS Registry Number

98063-17-3

SMILES

COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1

InChI Identifier

InChI=1S/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3

InChI Key

YAXQAGGRDUKRGH-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
Methyl ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035257)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035257)

Source

Endogenous

Endogenous (HMDB: HMDB0035257)

Plant

Plant (HMDB: HMDB0035257)

Exogenous

Food

Food (HMDB: HMDB0035257)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035257)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035257)

Cellular process

Cell signaling (HMDB: HMDB0035257)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035257)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035257)

Nutrient

Nutrient (HMDB: HMDB0035257)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035257)

Emulsifier (HMDB: HMDB0035257)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	247 °C	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	0.0018 g/L	ALOGPS
logP	5.59	ALOGPS
logP	5.05	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.02 m³·mol⁻¹	ChemAxon
Polarizability	57.3 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]+	211.606	31661259
DarkChem	[M-H]-	204.959	31661259
DeepCCS	[M-2H]-	253.301	30932474
DeepCCS	[M+Na]+	228.746	30932474
AllCCS	[M+H]+	222.1	32859911
AllCCS	[M+H-H2O]+	220.6	32859911
AllCCS	[M+NH4]+	223.6	32859911
AllCCS	[M+Na]+	224.0	32859911
AllCCS	[M-H]-	215.4	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
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate	COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1	3369.6	Standard polar	33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate	COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1	3557.6	Standard non polar	33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate	COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1	3973.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,1TMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CCC13C	3775.1	Semi standard non polar	33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,1TMS,isomer #2	COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CCC13C	3750.5	Semi standard non polar	33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,2TMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CCC13C	3747.3	Semi standard non polar	33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,1TBDMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CCC13C	3988.1	Semi standard non polar	33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,1TBDMS,isomer #2	COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C	3978.0	Semi standard non polar	33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,2TBDMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C	4194.0	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 - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-0005900000-1b6311b01f4400f20110	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1001049000-191b2e3c0a005fcc0939	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 10V, Positive-QTOF	splash10-014r-0000900000-ffe62f32abf3ec80c87a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 20V, Positive-QTOF	splash10-014s-0001900000-3ea29a66a47b117e845b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 40V, Positive-QTOF	splash10-0ap0-1136900000-60b34f0096eb2d99418d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 10V, Negative-QTOF	splash10-001i-0000900000-5f2b965687b0b88bc3fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 20V, Negative-QTOF	splash10-0uyr-0000900000-bd452fcb99e6a7f1c5a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 40V, Negative-QTOF	splash10-007c-1001900000-92f9d85cdee2cdba20bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 10V, Positive-QTOF	splash10-00kr-0000900000-271286a14c8d12250e6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 20V, Positive-QTOF	splash10-014i-0114900000-b20abd8195cc8d2940e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 40V, Positive-QTOF	splash10-014i-2923100000-38ed9588eb9b1a2cdabe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 10V, Negative-QTOF	splash10-001i-0000900000-00e3c5ea66f1dd5bb8ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 20V, Negative-QTOF	splash10-001i-0000900000-cb328836abd3578ea0d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 40V, Negative-QTOF	splash10-001i-0000900000-e6e5c2e1185c05bacad5	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

FDB013918

KNApSAcK ID

Not Available

Chemspider ID

35013885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751692

PDB ID

Not Available

ChEBI ID

168651

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 Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate (HMDB0035257)

MOL for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

3D MOL for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

3D SDF for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

3D-SDF for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

PDB for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

3D PDB for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

SMILES for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

INCHI for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

Structure for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

3D Structure for HMDB0035257 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra