Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:39:23 UTC

Update Date

2021-09-24 04:39:23 UTC

HMDB ID

HMDB0303790

Secondary Accession Numbers

None

Metabolite Identification

Common Name

delta-Maslinic acid methyl ester

Description

Delta-maslinic acid methyl ester, also known as delta-maslinate methyl ester, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Delta-maslinic acid methyl ester is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delta-maslinic acid methyl ester can be found in olive, which makes delta-maslinic acid methyl ester a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221552D          

 35 39  0  0  0  0            999 V2000
    1.5282   -2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -3.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0303790
     RDKit          3D
delta-Maslinic acid methyl ester
 85 89  0  0  0  0  0  0  0  0999 V2000
   -6.1992    3.0154   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.8918   -1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    1.7143   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    2.5937    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    0.4849   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -0.6959   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -1.5904    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -0.9254    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -2.0406    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -0.3277    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.0833    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.0783    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.3204    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -0.6901    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    0.5178    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.7454    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.7145    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    2.1140    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.2213    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -0.8141    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -2.0604    2.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -1.0857    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -1.3567    1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    0.2058   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.0951   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    1.2743    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.6009   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.3702   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.0539   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.0526   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.9038   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.5429   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -2.0862   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.1780   -2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.8737   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    3.9480   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689    3.1035   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    2.8612   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3353   -0.3079   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.3208   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -2.4244   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -2.1031   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -2.6648    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -1.5961    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -2.6538    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224    0.7322    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -0.9337    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098   -0.5010    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -0.1213    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    1.0719    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.7365    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -1.6205    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    1.3687    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    0.4329    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.8342    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    2.5704    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    2.0722    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    2.8134    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3249    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -1.0293    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -0.2449    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.6483    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -1.9380    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -0.7129    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.3103   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -1.1851   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    0.3890   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    2.2553    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889    1.1076    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    1.3310    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    1.6414   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.0706   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -1.2347   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -1.7019   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -1.6822   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    1.5701   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.1821   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    1.5637   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -2.4436   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -2.3727   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -2.5433   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.1035   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -0.0650   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    1.8525   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    1.0724   -2.9659 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12  5  1  0
 32 13  1  0
 35  5  1  0
 30 16  1  0
 27 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 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
 34 83  1  0
 35 84  1  0
 35 85  1  0
M  END


  Mrv0541 02241221552D          

 35 39  0  0  0  0            999 V2000
    1.5282   -2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -3.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303790

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h21-24,32-33H,9-18H2,1-8H3

> <INCHI_KEY>
WUGPMNNYJCMJOJ-UHFFFAOYSA-N

> <FORMULA>
C31H50O4

> <MOLECULAR_WEIGHT>
486.7263

> <EXACT_MASS>
486.370910088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.51358603026193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
5.622166057666668

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.155812677211419

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627318278706287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15980986383296

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
139.4885

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303790
     RDKit          3D
delta-Maslinic acid methyl ester
 85 89  0  0  0  0  0  0  0  0999 V2000
   -6.1992    3.0154   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.8918   -1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    1.7143   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    2.5937    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    0.4849   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -0.6959   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -1.5904    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -0.9254    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -2.0406    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -0.3277    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.0833    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.0783    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.3204    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -0.6901    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    0.5178    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.7454    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.7145    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    2.1140    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.2213    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -0.8141    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -2.0604    2.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -1.0857    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -1.3567    1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    0.2058   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.0951   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    1.2743    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.6009   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.3702   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.0539   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.0526   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.9038   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.5429   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -2.0862   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.1780   -2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.8737   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    3.9480   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689    3.1035   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    2.8612   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3353   -0.3079   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.3208   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -2.4244   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -2.1031   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -2.6648    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -1.5961    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -2.6538    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224    0.7322    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -0.9337    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098   -0.5010    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -0.1213    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    1.0719    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.7365    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -1.6205    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    1.3687    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    0.4329    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.8342    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    2.5704    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    2.0722    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    2.8134    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3249    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -1.0293    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -0.2449    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.6483    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -1.9380    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -0.7129    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.3103   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -1.1851   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    0.3890   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    2.2553    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889    1.1076    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    1.3310    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    1.6414   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.0706   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -1.2347   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -1.7019   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -1.6822   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    1.5701   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.1821   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    1.5637   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -2.4436   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -2.3727   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -2.5433   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.1035   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -0.0650   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    1.8525   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    1.0724   -2.9659 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12  5  1  0
 32 13  1  0
 35  5  1  0
 30 16  1  0
 27 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 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
 34 83  1  0
 35 84  1  0
 35 85  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       2.853  -4.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.523  -2.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.426  -3.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.950  -1.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.169  -0.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.962   0.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.950   0.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.632   0.878   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.315   0.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.426  -1.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.001  -2.194   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.316  -1.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.536  -0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.414   1.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.486   1.975   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.278   2.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.852   2.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.426   2.853   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.218   2.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.110   0.658   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.878   2.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.022  -2.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.376  -2.414   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.144  -1.097   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.925  -0.987   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.486   0.548   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.022   0.658   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.840   5.047   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.632   4.059   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.315   4.828   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.315   6.364   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.169  -6.364   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.169  -4.828   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.376  -3.950   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.692  -4.828   0.000  0.00  0.00           O+0
CONECT    1    2   33                                                       
CONECT    2    1    3    4   12                                             
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5   13                                                       
CONECT    7    8   26                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    2   11   13                                                  
CONECT   13    6   12   14   20                                             
CONECT   14   13                                                            
CONECT   15   16   26                                                       
CONECT   16   15   17                                                       
CONECT   17    8   16   18   29                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    9   13   19   21                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    4   22   24   34                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    7   15   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   17   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    1   32   34                                                  
CONECT   34   23   33   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0303790
HETATM    1  C1  UNL     1      -6.199   3.015  -1.243  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.391   1.892  -1.423  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.231   1.714  -0.643  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.985   2.594   0.187  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.452   0.485  -0.931  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.307  -0.696  -1.191  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.481  -1.590   0.008  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.479  -0.925   1.335  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.211  -2.041   2.358  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.817  -0.328   1.711  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.342   0.083   1.536  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.596   0.078   0.272  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.375  -0.320   0.191  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.593  -0.690   1.419  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.335   0.518   1.497  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.193   0.745   0.300  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.656   0.714   0.697  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.928   2.114   1.313  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.910  -0.221   1.853  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.260  -0.814   1.959  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.150  -2.060   2.629  1.00  0.00           O  
HETATM   22  C19 UNL     1       4.991  -1.086   0.697  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.335  -1.357   1.039  1.00  0.00           O  
HETATM   24  C20 UNL     1       5.008   0.206  -0.077  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.713  -0.095  -1.399  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.801   1.274   0.580  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.593   0.601  -0.449  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.187  -0.370  -1.530  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.854  -1.054  -1.174  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.812   0.053  -0.962  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.951   0.904  -2.210  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.547  -0.543  -1.040  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.439  -2.086  -1.143  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.420  -0.178  -2.184  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.445   0.874  -1.980  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.748   3.948  -1.636  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.469   3.104  -0.163  1.00  0.00           H  
HETATM   38  H3  UNL     1      -7.151   2.861  -1.794  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.335  -0.308  -1.456  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.012  -1.321  -2.047  1.00  0.00           H  
HETATM   41  H6  UNL     1      -3.719  -2.424  -0.019  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.460  -2.103  -0.103  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.088  -2.665   2.521  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.812  -1.596   3.304  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.359  -2.654   1.956  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.922   0.732   1.486  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.592  -0.934   1.160  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.010  -0.501   2.807  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.805  -0.121   2.450  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.824   1.072   1.673  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.117  -0.736   2.348  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.088  -1.620   1.212  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.402   1.369   1.672  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.844   0.433   2.458  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.003   1.834   0.010  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.956   2.570   1.670  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.562   2.072   2.193  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.274   2.813   0.519  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.808   0.325   2.847  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.170  -1.029   1.941  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.956  -0.245   2.650  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.674  -2.648   1.966  1.00  0.00           H  
HETATM   63  H28 UNL     1       4.638  -1.938   0.125  1.00  0.00           H  
HETATM   64  H29 UNL     1       6.593  -0.713   1.762  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.146   0.310  -2.272  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.920  -1.185  -1.526  1.00  0.00           H  
HETATM   67  H32 UNL     1       6.717   0.389  -1.463  1.00  0.00           H  
HETATM   68  H33 UNL     1       5.564   2.255   0.076  1.00  0.00           H  
HETATM   69  H34 UNL     1       6.889   1.108   0.318  1.00  0.00           H  
HETATM   70  H35 UNL     1       5.770   1.331   1.657  1.00  0.00           H  
HETATM   71  H36 UNL     1       3.762   1.641  -0.863  1.00  0.00           H  
HETATM   72  H37 UNL     1       3.138   0.071  -2.544  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.887  -1.235  -1.632  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.998  -1.702  -0.318  1.00  0.00           H  
HETATM   75  H40 UNL     1       1.618  -1.682  -2.054  1.00  0.00           H  
HETATM   76  H41 UNL     1       1.829   1.570  -2.212  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.148   0.182  -3.057  1.00  0.00           H  
HETATM   78  H43 UNL     1       0.109   1.564  -2.423  1.00  0.00           H  
HETATM   79  H44 UNL     1      -1.476  -2.444  -0.898  1.00  0.00           H  
HETATM   80  H45 UNL     1      -0.309  -2.373  -2.212  1.00  0.00           H  
HETATM   81  H46 UNL     1       0.241  -2.543  -0.463  1.00  0.00           H  
HETATM   82  H47 UNL     1      -2.047  -1.104  -2.435  1.00  0.00           H  
HETATM   83  H48 UNL     1      -0.864  -0.065  -3.152  1.00  0.00           H  
HETATM   84  H49 UNL     1      -2.037   1.853  -1.570  1.00  0.00           H  
HETATM   85  H50 UNL     1      -2.935   1.072  -2.966  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   12   35
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   11
CONECT    9   43   44   45
CONECT   10   46   47   48
CONECT   11   12   49   50
CONECT   12   13   13
CONECT   13   14   32
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   30   55
CONECT   17   18   19   27
CONECT   18   56   57   58
CONECT   19   20   59   60
CONECT   20   21   22   61
CONECT   21   62
CONECT   22   23   24   63
CONECT   23   64
CONECT   24   25   26   27
CONECT   25   65   66   67
CONECT   26   68   69   70
CONECT   27   28   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   32
CONECT   31   76   77   78
CONECT   32   33   34
CONECT   33   79   80   81
CONECT   34   35   82   83
CONECT   35   84   85
END

HMDB0303790
     RDKit          3D
delta-Maslinic acid methyl ester
 85 89  0  0  0  0  0  0  0  0999 V2000
   -6.1992    3.0154   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.8918   -1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    1.7143   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    2.5937    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    0.4849   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -0.6959   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -1.5904    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -0.9254    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -2.0406    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -0.3277    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.0833    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.0783    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.3204    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -0.6901    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    0.5178    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.7454    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.7145    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    2.1140    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.2213    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -0.8141    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -2.0604    2.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -1.0857    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -1.3567    1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    0.2058   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.0951   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    1.2743    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.6009   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.3702   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.0539   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.0526   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.9038   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.5429   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -2.0862   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.1780   -2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.8737   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    3.9480   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689    3.1035   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    2.8612   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3353   -0.3079   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.3208   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -2.4244   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -2.1031   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -2.6648    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -1.5961    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -2.6538    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224    0.7322    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -0.9337    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098   -0.5010    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -0.1213    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    1.0719    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.7365    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -1.6205    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    1.3687    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    0.4329    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.8342    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    2.5704    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    2.0722    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    2.8134    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3249    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -1.0293    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -0.2449    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.6483    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -1.9380    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -0.7129    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.3103   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -1.1851   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    0.3890   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    2.2553    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889    1.1076    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    1.3310    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    1.6414   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.0706   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -1.2347   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -1.7019   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -1.6822   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    1.5701   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.1821   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    1.5637   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -2.4436   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -2.3727   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -2.5433   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.1035   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -0.0650   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    1.8525   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    1.0724   -2.9659 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12  5  1  0
 32 13  1  0
 35  5  1  0
 30 16  1  0
 27 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 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
 34 83  1  0
 35 84  1  0
 35 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid	Generator
delta-Maslinate methyl ester	Generator
Δ-maslinate methyl ester	Generator
Δ-maslinic acid methyl ester	Generator

Chemical Formula

C₃₁H₅₀O₄

Average Molecular Weight

486.7263

Monoisotopic Molecular Weight

486.370910088

IUPAC Name

methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate

Traditional Name

methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2

InChI Identifier

InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h21-24,32-33H,9-18H2,1-8H3

InChI Key

WUGPMNNYJCMJOJ-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
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303790)

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

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
logP	5.63	ALOGPS
logP	5.62	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.2	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	2	ChemAxon
Refractivity	139.49 m³·mol⁻¹	ChemAxon
Polarizability	57.51 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
AllCCS	[M+H]+	223.496	32859911
AllCCS	[M+H-H2O]+	222.027	32859911
AllCCS	[M+Na]+	225.22	32859911
AllCCS	[M+NH4]+	224.838	32859911
AllCCS	[M-H]-	217.846	32859911
AllCCS	[M+Na-2H]-	220.211	32859911
AllCCS	[M+HCOO]-	222.958	32859911
DeepCCS	[M-2H]-	255.415	30932474
DeepCCS	[M+Na]+	230.98	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 10V, Positive-QTOF	splash10-000i-0000900000-b6e314f68d7a97011a77	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 20V, Positive-QTOF	splash10-0ldr-0112900000-fc3730a79cbfd44610b0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 40V, Positive-QTOF	splash10-0a4i-1115900000-aa5b96373d2a3d376c82	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 10V, Negative-QTOF	splash10-000i-0000900000-cd01a68672dc47e51ed9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 20V, Negative-QTOF	splash10-000i-0000900000-3c0c36ca16050ee03348	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 40V, Negative-QTOF	splash10-08i9-0000900000-64a16989b94555ea8de6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 10V, Positive-QTOF	splash10-000i-0000900000-5be20bc5d9ed311a5ca4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 20V, Positive-QTOF	splash10-03y0-1013900000-bc1c8ac11365fac04b14	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 40V, Positive-QTOF	splash10-0udl-2579600000-4170213f9982b2d713e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 10V, Negative-QTOF	splash10-000i-0000900000-19483a68ef352c686e6e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 20V, Negative-QTOF	splash10-000i-0000900000-b3b9c43cd79022b170b0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Maslinic acid methyl ester 40V, Negative-QTOF	splash10-001i-0000900000-0e7a72531b17e7dc7a43	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB021687

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for delta-Maslinic acid methyl ester (HMDB0303790)

MOL for HMDB0303790 (delta-Maslinic acid methyl ester)

3D MOL for HMDB0303790 (delta-Maslinic acid methyl ester)

3D SDF for HMDB0303790 (delta-Maslinic acid methyl ester)

3D-SDF for HMDB0303790 (delta-Maslinic acid methyl ester)

PDB for HMDB0303790 (delta-Maslinic acid methyl ester)

3D PDB for HMDB0303790 (delta-Maslinic acid methyl ester)

SMILES for HMDB0303790 (delta-Maslinic acid methyl ester)

INCHI for HMDB0303790 (delta-Maslinic acid methyl ester)

Structure for HMDB0303790 (delta-Maslinic acid methyl ester)

3D Structure for HMDB0303790 (delta-Maslinic acid methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra