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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:51 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002392

Secondary Accession Numbers

HMDB02392

Metabolite Identification

Common Name

Maslinic acid

Description

Maslinic acid is a pentacyclic triterpene, found in the non-glyceride fraction of olive pomace oil (Olive pomace oil, also known as "orujo" olive oil, is a blend of refined-pomace oil and virgin olive oil, fit for human consumption). Pentacyclic triterpenes are natural compounds which are widely distributed in plants. These natural products have been demonstrated to possess anti-inflammatory properties. Triterpenoids have been reported to possess antioxidant properties, since they prevent lipid peroxidation and suppress superoxide anion generation. The triterpenes have a history of medicinal use in many Asian countries. Maslinic acid exhibits both pro- and anti-inflammatory properties depending on chemical structure and dose and may be useful in modulating the immune response; further studies are required to confirm the immunomodulatory behaviour of this triterpenoid, and characterise the mechanisms underlying the biphasic nature of some aspects of the inflammatory response. (PMID: 17292619 ).

Structure

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

Maslinic acid
  Mrv1572001071617152D          
  Marvin  11291211422D          
 37 41  0  0  0  0            999 V2000
   -2.6135  -18.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255  -17.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378  -18.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697  -12.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901  -13.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019  -12.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330  -16.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7330  -17.3872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0218  -16.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065  -16.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3054  -17.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5911  -17.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732  -17.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932  -16.1397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8786  -16.5595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8707  -14.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924  -15.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562  -15.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667  -16.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5375  -16.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569  -16.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586  -14.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2642  -15.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9763  -14.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931  -14.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692  -14.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519  -16.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501  -17.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726  -15.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726  -16.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903  -15.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981  -16.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864  -15.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748  -16.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743  -15.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097  -18.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139  -15.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  2 11  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  0  0  0  0
 12 13  1  0  0  0  0
  7 27  1  6  0  0  0
 13 15  1  0  0  0  0
  8 28  1  1  0  0  0
 14 15  1  0  0  0  0
 23 29  1  1  0  0  0
  6  5  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  7  9  1  0  0  0  0
 14 32  1  6  0  0  0
  8  2  1  0  0  0  0
 15 33  1  1  0  0  0
 14 17  1  0  0  0  0
 19 34  1  6  0  0  0
 15 19  1  0  0  0  0
 22 35  1  1  0  0  0
 18 16  2  0  0  0  0
 11 36  1  6  0  0  0
 16 17  1  0  0  0  0
 10 37  1  1  0  0  0
M  END

HMDB0002392
     RDKit          3D
Maslinic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.6347    2.6327   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    1.7811    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    2.7065    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    0.6758    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -0.4852    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.9998   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8288   -1.7929   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752   -1.9588   -0.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.2752   -2.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.0999    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -1.5283    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -0.5109    0.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9821    0.7480    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.2429   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.2434   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.5052   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.1273   -0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6220   -0.1009   -0.7611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2235   -1.0825   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    1.2753   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    1.5874   -1.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5165    2.9923   -1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    1.2365   -0.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5467    0.9973   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    0.0348    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    0.3402    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.2187    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.0877    0.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6978   -1.1625    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.7340    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -0.9734    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5930   -2.4518    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.0081   -0.8275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4438    1.4269   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    3.0965   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    3.3665   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    1.8996   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    3.2845    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838    3.3482    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.0664    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.2768   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    1.0117    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -0.0976    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283   -1.3125    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -3.1627   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3998   -2.8803    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -2.3781    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5655    0.5374    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.9843    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.0308   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -1.6239   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7883    0.9282   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -0.6492   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -1.2206   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -2.0071   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4154    2.0735   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    1.1925   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    3.2601   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.1465    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.5628   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.9884    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    0.8886    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -0.6102    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442   -1.2549    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -1.3435   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022   -2.0881    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5212   -2.7513   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5829    1.8867   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
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  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
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 14 15  2  0
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 18 19  1  6
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 31 32  1  6
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 34 82  1  0
M  END

Maslinic acid
  Mrv1572001071617152D          
  Marvin  11291211422D          
 37 41  0  0  0  0            999 V2000
   -2.6135  -18.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255  -17.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378  -18.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697  -12.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901  -13.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019  -12.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330  -16.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7330  -17.3872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0218  -16.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065  -16.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3054  -17.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5911  -17.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732  -17.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932  -16.1397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5924  -15.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1667  -16.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5375  -16.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569  -16.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586  -14.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2642  -15.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9763  -14.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931  -14.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692  -14.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519  -16.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501  -17.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726  -15.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726  -16.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903  -15.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981  -16.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864  -15.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748  -16.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743  -15.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097  -18.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139  -15.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  2 11  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  0  0  0  0
 12 13  1  0  0  0  0
  7 27  1  6  0  0  0
 13 15  1  0  0  0  0
  8 28  1  1  0  0  0
 14 15  1  0  0  0  0
 23 29  1  1  0  0  0
  6  5  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  7  9  1  0  0  0  0
 14 32  1  6  0  0  0
  8  2  1  0  0  0  0
 15 33  1  1  0  0  0
 14 17  1  0  0  0  0
 19 34  1  6  0  0  0
 15 19  1  0  0  0  0
 22 35  1  1  0  0  0
 18 16  2  0  0  0  0
 11 36  1  6  0  0  0
 16 17  1  0  0  0  0
 10 37  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0002392

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
MDZKJHQSJHYOHJ-LLICELPBSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.78234483764266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-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,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.519929826333335

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693564137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192011683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159816461820119

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
134.98600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maslinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002392
     RDKit          3D
Maslinic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.6347    2.6327   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    1.7811    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    2.7065    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    0.6758    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -0.4852    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.9998   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8288   -1.7929   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752   -1.9588   -0.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.2752   -2.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.0999    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -1.5283    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -0.5109    0.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9821    0.7480    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.2429   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.2434   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.5052   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.1273   -0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6220   -0.1009   -0.7611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2235   -1.0825   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    1.2753   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    1.5874   -1.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5165    2.9923   -1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    1.2365   -0.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5467    0.9973   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    0.0348    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    0.3402    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.2187    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.0877    0.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6978   -1.1625    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.7340    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -0.9734    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5930   -2.4518    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.0081   -0.8275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4438    1.4269   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    3.0965   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    3.3665   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    1.8996   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    3.2845    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838    3.3482    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.0664    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.2768   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    1.0117    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -0.0976    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283   -1.3125    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -3.1627   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -2.5755   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -2.8803    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -2.3781    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -1.1078    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    1.6016    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.5374    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.9843    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.0308   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -1.6239   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.0550   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    0.9282   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -0.6492   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -1.2206   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -2.0071   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    1.2132   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    2.0735   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    1.1925   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    3.2601   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.1465    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.5628   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.9884    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    0.8886    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -0.6102    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442   -1.2549    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -1.3435   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022   -2.0881    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    0.8864    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -1.0386    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.1750    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.3256    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    0.3592    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -2.7513   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -2.8903   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -3.0258    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -0.2695   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    2.0588   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.8867   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 14 33  1  0
 33 34  1  0
 34  2  1  0
 33  6  1  0
 31 12  1  0
 31 17  1  0
 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  1
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  1
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  6
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Maslinic acid                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -4.879 -34.554   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.648 -33.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.417 -34.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.623 -24.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.408 -25.581   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.177 -24.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.968 -30.910   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.968 -32.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.641 -30.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.305 -30.910   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.303 -32.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.970 -33.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.630 -32.453   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.974 -30.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.640 -30.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.625 -27.828   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.972 -28.587   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.292 -28.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.311 -30.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.003 -30.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.346 -30.182   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.043 -27.852   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.360 -28.648   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.689 -27.904   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.720 -26.369   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.063 -26.321   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.310 -30.137   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.307 -33.227   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.682 -29.411   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.682 -30.957   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.022 -28.642   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.983 -31.672   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -1.655 -29.364   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.326 -31.679   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.072 -29.548   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.311 -33.994   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -4.319 -29.364   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2   11    1    3    8                                             
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4   25   26    6                                             
CONECT    6    5                                                            
CONECT    7    8   27    9                                                  
CONECT    8    7   28    2                                                  
CONECT    9   10    7                                                       
CONECT   10    9   11   14   37                                             
CONECT   11    2   10   12   36                                             
CONECT   12   11   13                                                       
CONECT   13   12   15                                                       
CONECT   14   10   15   32   17                                             
CONECT   15   13   14   33   19                                             
CONECT   16   18   17                                                       
CONECT   17   14   16                                                       
CONECT   18   19   22   16                                                  
CONECT   19   18   20   34   15                                             
CONECT   20   19   21                                                       
CONECT   21   20   23                                                       
CONECT   22   18   23   26   35                                             
CONECT   23   21   22   24   29                                             
CONECT   24   23   25                                                       
CONECT   25   24    5                                                       
CONECT   26   22    5                                                       
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   19                                                            
CONECT   35   22                                                            
CONECT   36   11                                                            
CONECT   37   10                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0002392
HETATM    1  C1  UNL     1      -5.635   2.633  -0.765  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.657   1.781   0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.296   2.706   1.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.464   0.676   0.634  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.642  -0.485   1.131  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.854  -1.000  -0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.829  -1.793  -0.867  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.975  -1.959  -0.477  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.309  -2.275  -2.059  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.871  -2.100   0.406  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.810  -1.528   1.265  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.941  -0.511   0.575  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.982   0.748   1.415  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.603  -0.243  -0.743  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.931  -0.243  -1.879  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.527  -0.505  -2.004  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.139  -0.127  -0.682  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.622  -0.101  -0.761  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.224  -1.082  -1.740  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.978   1.275  -1.371  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.422   1.587  -1.350  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.516   2.992  -1.538  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.196   1.237  -0.144  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.547   0.997  -0.499  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.740   0.035   0.616  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.049   0.340   2.100  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.493  -1.219   0.322  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.249  -0.088   0.575  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.698  -1.163   1.468  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.232  -0.734   1.674  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.494  -0.973   0.371  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.593  -2.452   0.132  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.090  -0.008  -0.828  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.444   1.427  -0.677  1.00  0.00           C  
HETATM   35  H1  UNL     1      -6.372   3.096  -0.077  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.106   3.366  -1.382  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.224   1.900  -1.382  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.407   3.284   0.990  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.184   3.348   1.505  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.129   2.066   2.146  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.222   0.277  -0.070  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.084   1.012   1.523  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.071  -0.098   1.996  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.328  -1.312   1.451  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.796  -3.163  -2.112  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.572  -2.575  -0.525  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.400  -2.880   1.002  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.221  -2.378   1.679  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.323  -1.108   2.179  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.474   1.602   0.951  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.566   0.537   2.453  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.032   0.984   1.693  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.502  -0.031  -2.804  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.587  -1.624  -2.166  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.932   0.055  -2.857  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.788   0.928  -0.470  1.00  0.00           H  
HETATM   57  H23 UNL     1       4.134  -0.649  -2.258  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.517  -1.221  -2.586  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.593  -2.007  -1.293  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.628   1.213  -2.421  1.00  0.00           H  
HETATM   61  H27 UNL     1       2.415   2.074  -0.852  1.00  0.00           H  
HETATM   62  H28 UNL     1       4.980   1.193  -2.251  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.267   3.260  -2.436  1.00  0.00           H  
HETATM   64  H30 UNL     1       5.264   2.147   0.525  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.528   0.563  -1.400  1.00  0.00           H  
HETATM   66  H32 UNL     1       4.257   0.988   2.527  1.00  0.00           H  
HETATM   67  H33 UNL     1       5.992   0.889   2.135  1.00  0.00           H  
HETATM   68  H34 UNL     1       5.174  -0.610   2.660  1.00  0.00           H  
HETATM   69  H35 UNL     1       6.444  -1.255   0.937  1.00  0.00           H  
HETATM   70  H36 UNL     1       5.825  -1.344  -0.714  1.00  0.00           H  
HETATM   71  H37 UNL     1       4.902  -2.088   0.711  1.00  0.00           H  
HETATM   72  H38 UNL     1       2.902   0.886   1.053  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.171  -1.039   2.464  1.00  0.00           H  
HETATM   74  H40 UNL     1       2.794  -2.175   1.099  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.858  -1.326   2.503  1.00  0.00           H  
HETATM   76  H42 UNL     1       1.335   0.359   1.916  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.521  -2.751  -0.382  1.00  0.00           H  
HETATM   78  H44 UNL     1      -0.219  -2.890  -0.442  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.626  -3.026   1.107  1.00  0.00           H  
HETATM   80  H46 UNL     1      -3.422  -0.270  -1.895  1.00  0.00           H  
HETATM   81  H47 UNL     1      -2.585   2.059  -0.313  1.00  0.00           H  
HETATM   82  H48 UNL     1      -3.583   1.887  -1.717  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   34
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   10   33
CONECT    7    8    8    9
CONECT    9   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   14   31
CONECT   13   50   51   52
CONECT   14   15   15   33
CONECT   15   16   53
CONECT   16   17   54   55
CONECT   17   18   31   56
CONECT   18   19   20   28
CONECT   19   57   58   59
CONECT   20   21   60   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   25   64
CONECT   24   65
CONECT   25   26   27   28
CONECT   26   66   67   68
CONECT   27   69   70   71
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32
CONECT   32   77   78   79
CONECT   33   34   80
CONECT   34   81   82
END

HMDB0002392
     RDKit          3D
Maslinic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.6347    2.6327   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    1.7811    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    2.7065    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    0.6758    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -0.4852    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.9998   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8288   -1.7929   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752   -1.9588   -0.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.2752   -2.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.0999    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -1.5283    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -0.5109    0.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9821    0.7480    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.2429   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.2434   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.5052   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.1273   -0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6220   -0.1009   -0.7611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2235   -1.0825   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    1.2753   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    1.5874   -1.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5165    2.9923   -1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    1.2365   -0.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5467    0.9973   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    0.0348    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    0.3402    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.2187    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.0877    0.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6978   -1.1625    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.7340    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -0.9734    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5930   -2.4518    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.0081   -0.8275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4438    1.4269   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    3.0965   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    3.3665   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    1.8996   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    3.2845    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838    3.3482    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.0664    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.2768   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    1.0117    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -0.0976    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283   -1.3125    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -3.1627   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -2.5755   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -2.8803    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -2.3781    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -1.1078    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    1.6016    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.5374    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.9843    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.0308   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -1.6239   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.0550   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    0.9282   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -0.6492   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -1.2206   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -2.0071   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    1.2132   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    2.0735   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    1.1925   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    3.2601   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.1465    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.5628   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.9884    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    0.8886    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -0.6102    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442   -1.2549    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -1.3435   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022   -2.0881    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    0.8864    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -1.0386    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.1750    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.3256    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    0.3592    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -2.7513   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -2.8903   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -3.0258    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -0.2695   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    2.0588   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.8867   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 14 33  1  0
 33 34  1  0
 34  2  1  0
 33  6  1  0
 31 12  1  0
 31 17  1  0
 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  1
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  1
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  6
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Crategolic acid	ChEBI
Masilinic acid	ChEBI
Crategolate	Generator
Masilinate	Generator
Maslinate	Generator
(2.alpha.,3.beta.)-2,3-dihydroxy-olean-12-en-28-Oate	HMDB
(2.alpha.,3.beta.)-2,3-dihydroxy-olean-12-en-28-Oic acid	HMDB
(2alpha,3beta)- 2,3-Dihydroxy-olean-12-en-28-Oate	HMDB
(2alpha,3beta)- 2,3-Dihydroxy-olean-12-en-28-Oic acid	HMDB
(4AS,6as,6BR,8ar,10R,11R,12ar,12BR,14BS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid	HMDB
Bredemolic acid	HMDB
Maslic acid	HMDB

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.71

Monoisotopic Molecular Weight

472.355260026

IUPAC Name

(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-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,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

maslinic acid

CAS Registry Number

4373-41-5

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

InChI Key

MDZKJHQSJHYOHJ-LLICELPBSA-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
Cyclic alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
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

dihydroxy monocarboxylic acid (CHEBI:66682 )
pentacyclic triterpenoid (CHEBI:66682 )
Ursanes (C16939 )

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0002392)
Membrane (HMDB: HMDB0002392)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Fruit

Pome

Apple (FooDB: FOOD00105)

Tropical fruit

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Fat and oil

Olive oil (HMDB: HMDB0002392)

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Herb

Common sage (FooDB: FOOD00165)
Winter savory (FooDB: FOOD00168)

Not Available

protease inhibitor (HMDB: HMDB0002392)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antiviral agent (HMDB: HMDB0002392)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	570.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.004 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.870 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	6.06	ALOGPS
logP	5.52	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.99 m³·mol⁻¹	ChemAxon
Polarizability	55.78 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
DeepCCS	[M-2H]-	251.052	30932474
DeepCCS	[M+Na]+	224.824	30932474
DeepCCS	[M-2H]-	248.475	30932474
DeepCCS	[M+Na]+	224.042	30932474
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.6	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	214.4	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Maslinic acid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	3211.0	Standard polar	33892256
Maslinic acid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	3781.0	Standard non polar	33892256
Maslinic acid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	3835.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Maslinic acid,1TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3846.6	Semi standard non polar	33892256
Maslinic acid,1TMS,isomer #2	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3848.2	Semi standard non polar	33892256
Maslinic acid,1TMS,isomer #3	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3768.6	Semi standard non polar	33892256
Maslinic acid,2TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3735.7	Semi standard non polar	33892256
Maslinic acid,2TMS,isomer #2	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3815.8	Semi standard non polar	33892256
Maslinic acid,2TMS,isomer #3	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3730.7	Semi standard non polar	33892256
Maslinic acid,3TMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3685.3	Semi standard non polar	33892256
Maslinic acid,1TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	4078.8	Semi standard non polar	33892256
Maslinic acid,1TBDMS,isomer #2	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	4074.2	Semi standard non polar	33892256
Maslinic acid,1TBDMS,isomer #3	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	4032.4	Semi standard non polar	33892256
Maslinic acid,2TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	4210.2	Semi standard non polar	33892256
Maslinic acid,2TBDMS,isomer #2	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	4212.8	Semi standard non polar	33892256
Maslinic acid,2TBDMS,isomer #3	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	4191.5	Semi standard non polar	33892256
Maslinic acid,3TBDMS,isomer #1	CC1(C)CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	4297.4	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 - Maslinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0023900000-ad901ef5c32d3c8515c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1000029000-b4246244219ca8eb0227	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maslinic acid 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 30V, Positive-QTOF	splash10-0udi-0791000000-84517830fd9e957962ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 50V, Positive-QTOF	splash10-0002-0900000000-c233f2a131f72e107d2f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 10V, Positive-QTOF	splash10-05fr-0000900000-387883ee881aa4b13f53	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 10V, Positive-QTOF	splash10-0a4i-0341900000-f9db1dc7e767773bc516	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 10V, Positive-QTOF	splash10-0c00-0641900000-2c004cf7e547633d868c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 10V, Positive-QTOF	splash10-05fr-0010900000-48dd9d7b2670fb1d9915	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 50V, Positive-QTOF	splash10-05mk-0900000000-998f0309b3ae3acecb35	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 30V, Positive-QTOF	splash10-0udi-0980100000-53fdc3bf88a89370c2b6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 6V, Positive-QTOF	splash10-05tb-1900000000-81eb8d8d7f4e5bc19689	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 50V, Positive-QTOF	splash10-05tb-1900000000-6fa3337ddc72a4000985	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 30V, Positive-QTOF	splash10-0zfr-0490000000-78d39a8a0e7a33b0b5dc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 10V, Positive-QTOF	splash10-0pb9-0690800000-2df4abcc46063a3a59f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maslinic acid 10V, Positive-QTOF	splash10-05fr-0010900000-099025ecae557ce6de7e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 10V, Positive-QTOF	splash10-05fr-0000900000-a3caade25e22f29c6b48	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 20V, Positive-QTOF	splash10-0a70-0111900000-ca10b86ddab0b1c39223	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 40V, Positive-QTOF	splash10-0a4i-2586900000-46428c996e2cb58156ad	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 10V, Negative-QTOF	splash10-00di-0000900000-a6b6ada0368b6de45648	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 20V, Negative-QTOF	splash10-05di-0000900000-37088e9ac327fedc6f6d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 40V, Negative-QTOF	splash10-0bt9-0000900000-e4ebefda17c04ba388ca	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 10V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 20V, Negative-QTOF	splash10-00di-0000900000-df2b3ea552ae00b11362	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 40V, Negative-QTOF	splash10-00di-0000900000-ca6d9ef7df5c2201c99e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 10V, Positive-QTOF	splash10-00di-0000900000-23194a03010761625bc5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 20V, Positive-QTOF	splash10-05g1-1085900000-17b4120f33e31f9f06f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maslinic acid 40V, Positive-QTOF	splash10-000i-0941000000-2da99d319567a1e7f60e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Maslinic_acid

METLIN ID

Not Available

PubChem Compound

73659

PDB ID

Not Available

ChEBI ID

66682

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1683981

References

Synthesis Reference

Wen, Xiaoan; Zhang, Pu; Liu, Jun; Zhang, Luyong; Wu, Xiaoming; Ni, Peizhou; Sun, Hongbin. Pentacyclic triterpenes. Part 2: Synthesis and biological evaluation of maslinic acid derivatives as glycogen phosphorylase inhibitors. Bioorg Med Chem Lett. 2006 Feb;16(3):722-6. Epub 2005 Oct 21. Pubmed: 16246555

Material Safety Data Sheet (MSDS)

Not Available

General References

Marquez-Martin A, De La Puerta R, Fernandez-Arche A, Ruiz-Gutierrez V, Yaqoob P: Modulation of cytokine secretion by pentacyclic triterpenes from olive pomace oil in human mononuclear cells. Cytokine. 2006 Dec;36(5-6):211-7. Epub 2007 Feb 9. [PubMed:17292619 ]

Showing metabocard for Maslinic acid (HMDB0002392)

MOL for HMDB0002392 (Maslinic acid)

3D MOL for HMDB0002392 (Maslinic acid)

3D SDF for HMDB0002392 (Maslinic acid)

3D-SDF for HMDB0002392 (Maslinic acid)

PDB for HMDB0002392 (Maslinic acid)

3D PDB for HMDB0002392 (Maslinic acid)

SMILES for HMDB0002392 (Maslinic acid)

INCHI for HMDB0002392 (Maslinic acid)

Structure for HMDB0002392 (Maslinic acid)

3D Structure for HMDB0002392 (Maslinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra