Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:28:01 UTC

Update Date

2021-09-26 23:01:55 UTC

HMDB ID

HMDB0250454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corosolic acid

Description

Corosolic acid, also known as corosolate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Corosolic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corosolic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corosolic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv0541 02241215492D          

 34 38  0  0  0  0            999 V2000
   -1.4300   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  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
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0250454
     RDKit          3D
Corosolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.9092    2.2663   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.1585   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -0.1631   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -1.3283   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -1.0629    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.9133    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    0.0170    2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -1.9696    1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -2.2794    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -2.0910    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -0.8901    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -1.0738    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.2543    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.4162    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    1.6502    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    0.4784    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    0.6818    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    2.2143    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.1846    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -0.6175    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.6242    2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.1018   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -0.6644   -0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.2899   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -0.7693   -2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.6159   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    0.2439   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -1.0791   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.2379   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -0.8338    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.9209    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.0849   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    1.3441   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    2.3041    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    3.2592   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070    2.3769   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5926    2.0587   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    1.2169   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880   -0.1818   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3132   -0.4018   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -1.4201   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -2.2413   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -2.6586    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -3.1157   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -2.6308    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -1.8860   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -3.0257    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -0.7788    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.4023    2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -2.1350    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    2.3125   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    2.4085    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    2.2606    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.4084    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    2.7094    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    2.4417    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6371   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    1.0228    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -0.4088    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -1.6769    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    0.0747    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    1.0580    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328   -0.5482   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -1.7828   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.5912   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341   -0.5693   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    1.4611   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    1.9173   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    2.3611   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    0.9923   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.1425   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -1.9587   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.3475   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.6656   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -2.8710    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -2.2100    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -1.6389    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.2740   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    1.9289   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    2.3686    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    3.3782    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    2.1229    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  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
 13 32  1  0
 32 33  1  0
 33 34  1  0
 33  2  1  0
 32  5  1  0
 30 11  1  0
 30 16  1  0
 27 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

  Mrv0541 02241215492D          

 34 38  0  0  0  0            999 V2000
   -1.4300   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  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
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250454

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

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

> <INCHI_KEY>
HFGSQOYIOKBQOW-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.930805674041736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-1,2,6a,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>
5.49

> <JCHEM_LOGP>
5.506901802666668

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693563966

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421374318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598164618201263

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.05949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
corosolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250454
     RDKit          3D
Corosolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.9092    2.2663   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.1585   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -0.1631   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -1.3283   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -1.0629    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.9133    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    0.0170    2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -1.9696    1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -2.2794    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -2.0910    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -0.8901    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -1.0738    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.2543    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.4162    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    1.6502    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    0.4784    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    0.6818    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    2.2143    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.1846    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -0.6175    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.6242    2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.1018   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -0.6644   -0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.2899   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -0.7693   -2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.6159   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    0.2439   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -1.0791   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.2379   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -0.8338    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.9209    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.0849   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    1.3441   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    2.3041    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    3.2592   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070    2.3769   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5926    2.0587   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    1.2169   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880   -0.1818   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3132   -0.4018   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -1.4201   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -2.2413   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -2.6586    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -3.1157   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -2.6308    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -1.8860   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -3.0257    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -0.7788    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.4023    2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -2.1350    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    2.3125   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    2.4085    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    2.2606    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.4084    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    2.7094    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    2.4417    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6371   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    1.0228    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -0.4088    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -1.6769    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    0.0747    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    1.0580    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328   -0.5482   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -1.7828   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.5912   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341   -0.5693   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    1.4611   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    1.9173   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    2.3611   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    0.9923   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.1425   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -1.9587   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.3475   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.6656   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -2.8710    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -2.2100    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -1.6389    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.2740   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    1.9289   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    2.3686    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    3.3782    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    2.1229    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  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
 13 32  1  0
 32 33  1  0
 33 34  1  0
 33  2  1  0
 32  5  1  0
 30 11  1  0
 30 16  1  0
 27 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  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      -2.669  -3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.335  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   5.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.334   2.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.334   1.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   0.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -1.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.332  -0.951   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.332  -2.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.332   3.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   2.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.332   0.589   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.335   0.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.335  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.669  -1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.669  -0.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -0.951   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.336  -1.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.336  -3.261   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668  -4.031   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668  -0.951   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.992  -5.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -4.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.011  -5.209   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.334  -1.721   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.334  -0.181   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668   0.589   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.770  -3.056   0.000  0.00  0.00           C+0
CONECT    1    2   21   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   12   20   34                                             
CONECT    5    6                                                            
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16   32                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   17                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   29                                                            
CONECT   29    1   25   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    9   31   33                                                  
CONECT   33   32                                                            
CONECT   34    4                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0250454
HETATM    1  C1  UNL     1      -5.909   2.266  -1.088  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.927   1.158  -1.371  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.593  -0.163  -1.163  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.642  -1.328  -1.101  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.681  -1.063   0.089  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.563  -0.913   1.231  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.670   0.017   2.047  1.00  0.00           O  
HETATM    8  O2  UNL     1      -5.447  -1.970   1.482  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.827  -2.279   0.322  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.369  -2.091   0.037  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.835  -0.890   0.836  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.079  -1.074   2.289  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.539   0.254   0.211  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.965   1.416   0.192  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.378   1.650   0.777  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.240   0.478   1.033  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.679   0.682   0.604  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.891   2.214   0.582  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.673   0.185   1.613  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.804  -0.618   1.035  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.841  -0.624   2.002  1.00  0.00           O  
HETATM   22  C19 UNL     1       5.355   0.102  -0.160  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.459  -0.664  -0.608  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.344   0.290  -1.238  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.652  -0.769  -2.311  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.667   1.616  -1.945  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.926   0.244  -0.803  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.344  -1.079  -1.166  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.907  -1.238  -0.790  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.669  -0.834   0.632  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.246  -1.921   1.520  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.881   0.085  -0.395  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.619   1.344  -0.675  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.763   2.304   0.476  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.463   3.259  -0.972  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.607   2.377  -1.975  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.593   2.059  -0.245  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.766   1.217  -2.493  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.188  -0.182  -0.227  1.00  0.00           H  
HETATM   40  H6  UNL     1      -6.313  -0.402  -1.974  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.034  -1.420  -2.024  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.200  -2.241  -0.906  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.112  -2.659   2.163  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.213  -3.116  -0.296  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.905  -2.631   1.376  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.270  -1.886  -1.049  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.870  -3.026   0.245  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.082  -0.779   2.654  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.386  -0.402   2.874  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.941  -2.135   2.575  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.463   2.312  -0.288  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.845   2.408   0.096  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.173   2.261   1.712  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.334   0.408   2.170  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.345   2.709   1.401  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.973   2.442   0.846  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.780   2.637  -0.414  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.177   1.023   2.191  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.227  -0.409   2.443  1.00  0.00           H  
HETATM   60  H26 UNL     1       4.581  -1.677   0.868  1.00  0.00           H  
HETATM   61  H27 UNL     1       5.684   0.075   2.689  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.819   1.058   0.198  1.00  0.00           H  
HETATM   63  H29 UNL     1       7.233  -0.548  -0.016  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.630  -1.783  -1.918  1.00  0.00           H  
HETATM   65  H31 UNL     1       4.095  -0.591  -3.235  1.00  0.00           H  
HETATM   66  H32 UNL     1       5.734  -0.569  -2.574  1.00  0.00           H  
HETATM   67  H33 UNL     1       5.448   1.461  -2.744  1.00  0.00           H  
HETATM   68  H34 UNL     1       3.754   1.917  -2.485  1.00  0.00           H  
HETATM   69  H35 UNL     1       5.083   2.361  -1.272  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.372   0.992  -1.454  1.00  0.00           H  
HETATM   71  H37 UNL     1       2.375  -1.143  -2.296  1.00  0.00           H  
HETATM   72  H38 UNL     1       2.921  -1.959  -0.828  1.00  0.00           H  
HETATM   73  H39 UNL     1       0.701  -2.348  -0.852  1.00  0.00           H  
HETATM   74  H40 UNL     1       0.297  -0.666  -1.514  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.676  -2.871   1.491  1.00  0.00           H  
HETATM   76  H42 UNL     1       2.270  -2.210   1.204  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.200  -1.639   2.613  1.00  0.00           H  
HETATM   78  H44 UNL     1      -2.569  -0.274  -1.454  1.00  0.00           H  
HETATM   79  H45 UNL     1      -2.977   1.929  -1.414  1.00  0.00           H  
HETATM   80  H46 UNL     1      -4.861   2.369   0.739  1.00  0.00           H  
HETATM   81  H47 UNL     1      -3.541   3.378   0.179  1.00  0.00           H  
HETATM   82  H48 UNL     1      -3.140   2.123   1.344  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   33   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    9   32
CONECT    6    7    7    8
CONECT    8   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   13   30
CONECT   12   48   49   50
CONECT   13   14   14   32
CONECT   14   15   51
CONECT   15   16   52   53
CONECT   16   17   30   54
CONECT   17   18   19   27
CONECT   18   55   56   57
CONECT   19   20   58   59
CONECT   20   21   22   60
CONECT   21   61
CONECT   22   23   24   62
CONECT   23   63
CONECT   24   25   26   27
CONECT   25   64   65   66
CONECT   26   67   68   69
CONECT   27   28   70
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31
CONECT   31   75   76   77
CONECT   32   33   78
CONECT   33   34   79
CONECT   34   80   81   82
END

HMDB0250454
     RDKit          3D
Corosolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.9092    2.2663   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.1585   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -0.1631   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -1.3283   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -1.0629    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.9133    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    0.0170    2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -1.9696    1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -2.2794    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -2.0910    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -0.8901    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -1.0738    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.2543    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.4162    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    1.6502    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    0.4784    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    0.6818    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    2.2143    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.1846    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -0.6175    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.6242    2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.1018   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -0.6644   -0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.2899   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -0.7693   -2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.6159   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    0.2439   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -1.0791   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.2379   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -0.8338    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.9209    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.0849   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    1.3441   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    2.3041    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    3.2592   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070    2.3769   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5926    2.0587   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    1.2169   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880   -0.1818   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3132   -0.4018   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -1.4201   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -2.2413   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -2.6586    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -3.1157   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -2.6308    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -1.8860   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -3.0257    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -0.7788    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.4023    2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -2.1350    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    2.3125   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    2.4085    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    2.2606    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.4084    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    2.7094    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    2.4417    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6371   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    1.0228    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -0.4088    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -1.6769    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    0.0747    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    1.0580    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328   -0.5482   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -1.7828   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.5912   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341   -0.5693   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    1.4611   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    1.9173   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    2.3611   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    0.9923   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.1425   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -1.9587   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.3475   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.6656   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -2.8710    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -2.2100    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -1.6389    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.2740   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    1.9289   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    2.3686    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    3.3782    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    2.1229    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  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
 13 32  1  0
 32 33  1  0
 33 34  1  0
 33  2  1  0
 32  5  1  0
 30 11  1  0
 30 16  1  0
 27 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Corosolate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

10,11-dihydroxy-1,2,6a,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

corosolic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

InChI Identifier

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

InChI Key

HFGSQOYIOKBQOW-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
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250454)

Food

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)
Loquat (FooDB: FOOD00076)

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	5.49	ALOGPS
logP	5.51	ChemAxon
logS	-5	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	135.06 m³·mol⁻¹	ChemAxon
Polarizability	55.93 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]-	248.39	30932474
DeepCCS	[M+Na]+	223.836	30932474
AllCCS	[M+H]+	216.3	32859911
AllCCS	[M+H-H2O]+	214.7	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	212.2	32859911
AllCCS	[M+Na-2H]-	214.4	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corosolic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3110.8	Standard polar	33892256
Corosolic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3607.8	Standard non polar	33892256
Corosolic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3922.5	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 - Corosolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1013900000-89ce1c11bdf06e0ebd97	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosolic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-00di-0011900000-0aa746f0397eee2e669e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-00di-0000900000-e7a7777d98ec534285df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-0a4i-0660900000-5efd73aa9c31d4aa865f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-00di-0000900000-a7d392fd51844cb10b52	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-00dl-0308900000-1477074a693a44bfb032	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-00di-0000900000-b99ef937bd49055daf49	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Negative-QTOF	splash10-00di-0000900000-bad204123dc149b53317	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-0a4i-0660900000-c5d1b91944179fe0d5ea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-00di-0000900000-8213de0afa826a0c1f8b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-00di-0000900000-ee63f19cea509b51d9af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-00di-2205900000-17762f331bb137d5b325	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corosolic acid 6V, Positive-QTOF	splash10-00di-0000900000-121ecbdf7eb6cb4d3ddf	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 10V, Positive-QTOF	splash10-05fr-0000900000-187e019255eafeb24297	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 20V, Positive-QTOF	splash10-0a70-0110900000-b19aa25f0ce31314931a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 40V, Positive-QTOF	splash10-0a4j-5473900000-b07cd45b6b748be53c74	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 10V, Negative-QTOF	splash10-00di-0000900000-2d9d6fab196898d77e84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 20V, Negative-QTOF	splash10-05di-0000900000-5d90dad320e077268fc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 40V, Negative-QTOF	splash10-08fr-0000900000-bd42667d205d569e440e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 10V, Positive-QTOF	splash10-00di-0000900000-590da22264329d9c7ded	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 20V, Positive-QTOF	splash10-059b-0196600000-20f6c9723e12e6b53de8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 40V, Positive-QTOF	splash10-000i-3962000000-f7912da32f746d594a36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 10V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 20V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosolic acid 40V, Negative-QTOF	splash10-00xr-0001900000-1593687c8640fea097ac	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

FDB013735

KNApSAcK ID

C00029451

Chemspider ID

10784316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Corosolic acid

METLIN ID

Not Available

PubChem Compound

15917996

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Corosolic acid (HMDB0250454)

MOL for HMDB0250454 (Corosolic acid)

3D MOL for HMDB0250454 (Corosolic acid)

3D SDF for HMDB0250454 (Corosolic acid)

3D-SDF for HMDB0250454 (Corosolic acid)

PDB for HMDB0250454 (Corosolic acid)

3D PDB for HMDB0250454 (Corosolic acid)

SMILES for HMDB0250454 (Corosolic acid)

INCHI for HMDB0250454 (Corosolic acid)

Structure for HMDB0250454 (Corosolic acid)

3D Structure for HMDB0250454 (Corosolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra