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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:41:02 UTC

Update Date

2022-07-12 15:36:37 UTC

HMDB ID

HMDB0041043

Secondary Accession Numbers

HMDB41043

Metabolite Identification

Common Name

3alpha-Corosolic acid

Description

3-alpha-Corosolic acid, also known as 3-a-corosolate or simply corosolic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Corosolic acid (CA), is a natural pentacyclic triterpenoid acid isolated from Lagerstroemia sp. (Banaba). Banaba, or Lagerstroemia speciosa, is a tree native to tropical Southeast Asia. It is also known as Crape Myrtle. The tree is widely distributed in India, Malaysia, and the Philippines, where it’s known as Jarul, Pride of India, or Giant Crape Myrtle. Almost every part of the tree offers medicinal properties. For example, the bark is often used to treat diarrhea, while its root and fruit extracts are believed to have an analgesic, or pain-relieving, effect. The most important compound, 3-alpha-Corosolic acid, is found in the leaves and possesses antiatherosclerotic, antihyperlipidemic, antioxidant, anti-inflammatory, antidiabetic, antifungal, antiviral, and antineoplastic activities (PMID: 26615974 ). The effects of CA are thought to be mediated by peroxisome proliferator activator receptor (PPAR), mitogen-activated protein kinase (MAPK), NF-κB, and other signal transduction factors. Banaba extracts that include Corosolic acid have been used for many years in folk medicine to treat diabetes, with the first published research study being reported in 1940. The beneficial effects of corosolic acid with regard to glucose and lipid metabolism appear to involve multiple mechanisms, including enhanced cellular uptake of glucose, impaired hydrolysis of sucrose and starches, decreased gluconeogenesis and improved regulation of lipid metabolism (PMID: 22095937 ). 3-alpha-Corosolic acid is only found in those individuals who consume this folk medicine or eat the plant. Technically 3-alpha-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 or impacts from environmental, dietary and occupational sources.

Structure

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


  Mrv0541 02241210042D          

 34 38  0  0  0  0            999 V2000
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

HMDB0041043
     RDKit          3D
3alpha-Corosolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.3741    1.0296    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -0.0660    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 81  1  0
 34 82  1  0
M  END


  Mrv0541 02241210042D          

 34 38  0  0  0  0            999 V2000
   -2.4976   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3611    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -1.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -3.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  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 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  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 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041043

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
CAQINDLNYJDVHH-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.29550891332883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
5.506901802666668

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.632015640485228

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.466723225429382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1694008449601263

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
135.05949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041043
     RDKit          3D
3alpha-Corosolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.3741    1.0296    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -0.0660    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -0.4681   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206   -0.2018   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -0.9625   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -2.4428   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -0.9644   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.0149   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    0.5515   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    1.9000   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.4317    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.2958    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.3985    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -0.0419    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.1712    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    0.0959    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -1.6112    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -1.8170    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -2.0431    2.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -0.7970    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -1.3950   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    0.4515   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.4861   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    1.6639    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    2.5316    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7663    1.7534   -0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    0.6700   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    0.5580   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    1.3149   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    0.8900    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    2.2061    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -0.5675    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    0.5137    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.7690    2.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    2.0443    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    0.8375    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    0.9378    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -0.8754    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   -1.5691   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.0303   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.7123   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    0.8375   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -2.7171   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647   -2.5912   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -3.1231   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.8252   -3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -2.0412   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7848   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -0.5647   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    2.5985   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    2.3792    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    1.8343   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -2.0068    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -1.8152    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.1459    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    0.3857    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.2195    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    0.9920    2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -0.8239    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.9881   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.2537    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689   -2.8281    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009   -2.5553    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -0.4809    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3392   -2.3038   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    1.4949   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -0.2961   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492    0.1855   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4026    2.4697    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    1.7422    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -0.4835   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    1.0801   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    2.4021   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    1.2676   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    3.0950    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    2.1022    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    2.2680    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -1.4767    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    1.4284    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -0.2459    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.2059    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    1.4663    2.7734 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 33  2  1  0
 32  5  1  0
 30  9  1  0
 30 14  1  0
 27 15  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
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 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      -4.662  -0.957   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.662  -2.501   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.327  -3.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.994  -2.501   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.994  -0.957   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.327  -0.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.659  -3.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.674  -2.501   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.674  -0.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.659  -0.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.004  -0.188   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.004   1.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.674   2.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.659   1.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.335  -0.955   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.662  -0.188   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.662   1.348   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.335   2.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.987   2.112   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.987   3.643   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.662   4.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.335   3.643   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.662   5.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.999   4.418   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.000   0.576   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.004  -1.732   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.674   0.586   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.994   0.586   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.998  -0.185   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.000  -3.273   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.099  -4.611   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.555  -4.611   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.011  -4.611   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.327  -5.949   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   31   32                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   26                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   25                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   18   21   24                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
CONECT   25   17                                                            
CONECT   26   11                                                            
CONECT   27    9                                                            
CONECT   28    5                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0041043
HETATM    1  C1  UNL     1       6.374   1.030   1.303  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.449  -0.066   0.857  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.745  -0.468  -0.544  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.621  -0.202  -1.534  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.421  -0.963  -1.084  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.923  -2.443  -1.094  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.234  -0.964  -1.951  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.107  -0.015  -1.770  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.986   0.552  -0.346  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.712   1.900  -0.494  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.683  -0.432   0.480  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.002  -1.296   1.179  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.483  -1.398   1.215  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.081  -0.042   1.033  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.569  -0.171   0.972  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.172   0.096   2.363  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.982  -1.611   0.695  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.465  -1.817   0.825  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.772  -2.043   2.189  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.315  -0.797   0.205  1.00  0.00           C  
HETATM   21  O2  UNL     1      -6.144  -1.395  -0.778  1.00  0.00           O  
HETATM   22  C20 UNL     1      -4.675   0.451  -0.293  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.957   0.486  -1.813  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.450   1.664   0.170  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.930   2.532   0.870  1.00  0.00           O  
HETATM   26  O4  UNL     1      -6.766   1.753  -0.229  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.253   0.670  -0.037  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.463   0.558  -1.320  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.172   1.315  -1.103  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.404   0.890   0.097  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.237   2.206   0.926  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.154  -0.568   0.381  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.011   0.514   0.881  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.632   0.769   2.341  1.00  0.00           C  
HETATM   35  H1  UNL     1       5.996   2.044   1.064  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.385   0.838   0.848  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.543   0.938   2.410  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.473  -0.875   1.597  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.921  -1.569  -0.563  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.708  -0.030  -0.928  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.970  -0.712  -2.487  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.510   0.837  -1.785  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.305  -2.717  -0.102  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.665  -2.591  -1.892  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.071  -3.123  -1.299  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.624  -0.825  -3.015  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.844  -2.041  -2.021  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.209   0.785  -2.533  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.169  -0.565  -2.041  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.986   2.599  -1.030  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.989   2.379   0.417  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.511   1.834  -1.291  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.611  -2.007   1.793  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.719  -1.815   2.240  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.843  -2.146   0.473  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.885   0.386   2.086  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.244   0.220   2.349  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.734   0.992   2.830  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.939  -0.824   2.962  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.681  -1.988  -0.276  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.539  -2.254   1.482  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.669  -2.828   0.355  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.601  -2.555   2.292  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.075  -0.481   0.984  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.339  -2.304  -0.415  1.00  0.00           H  
HETATM   66  H32 UNL     1      -4.936   1.495  -2.217  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.431  -0.296  -2.352  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.049   0.185  -1.871  1.00  0.00           H  
HETATM   69  H35 UNL     1      -7.403   2.470   0.065  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.106   1.742   0.283  1.00  0.00           H  
HETATM   71  H37 UNL     1      -2.315  -0.484  -1.665  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.963   1.080  -2.161  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.495   2.402  -1.059  1.00  0.00           H  
HETATM   74  H40 UNL     1      -0.649   1.268  -2.073  1.00  0.00           H  
HETATM   75  H41 UNL     1      -0.272   3.095   0.323  1.00  0.00           H  
HETATM   76  H42 UNL     1       0.539   2.102   1.684  1.00  0.00           H  
HETATM   77  H43 UNL     1      -1.193   2.268   1.550  1.00  0.00           H  
HETATM   78  H44 UNL     1       3.507  -1.477   0.972  1.00  0.00           H  
HETATM   79  H45 UNL     1       4.128   1.428   0.327  1.00  0.00           H  
HETATM   80  H46 UNL     1       3.658  -0.246   2.828  1.00  0.00           H  
HETATM   81  H47 UNL     1       2.638   1.206   2.405  1.00  0.00           H  
HETATM   82  H48 UNL     1       4.363   1.466   2.773  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    7   32
CONECT    6   43   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   11   30
CONECT   10   50   51   52
CONECT   11   12   12   32
CONECT   12   13   53
CONECT   13   14   54   55
CONECT   14   15   30   56
CONECT   15   16   17   27
CONECT   16   57   58   59
CONECT   17   18   60   61
CONECT   18   19   20   62
CONECT   19   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23   24   27
CONECT   23   66   67   68
CONECT   24   25   25   26
CONECT   26   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

HMDB0041043
     RDKit          3D
3alpha-Corosolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.3741    1.0296    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -0.0660    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -0.4681   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206   -0.2018   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -0.9625   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -2.4428   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -0.9644   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.0149   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    0.5515   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    1.9000   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.4317    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.2958    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.3985    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -0.0419    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.1712    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    0.0959    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -1.6112    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -1.8170    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -2.0431    2.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -0.7970    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -1.3950   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    0.4515   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.4861   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    1.6639    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    2.5316    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7663    1.7534   -0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    0.6700   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    0.5580   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    1.3149   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    0.8900    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    2.2061    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -0.5675    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    0.5137    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.7690    2.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    2.0443    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    0.8375    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    0.9378    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -0.8754    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   -1.5691   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.0303   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.7123   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    0.8375   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -2.7171   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647   -2.5912   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -3.1231   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.8252   -3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -2.0412   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7848   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -0.5647   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    2.5985   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    2.3792    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    1.8343   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -2.0068    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -1.8152    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.1459    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    0.3857    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.2195    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    0.9920    2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -0.8239    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.9881   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.2537    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689   -2.8281    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009   -2.5553    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -0.4809    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3392   -2.3038   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    1.4949   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -0.2961   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492    0.1855   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4026    2.4697    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    1.7422    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -0.4835   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    1.0801   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    2.4021   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    1.2676   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    3.0950    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    2.1022    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    2.2680    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -1.4767    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    1.4284    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -0.2459    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.2059    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    1.4663    2.7734 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 33  2  1  0
 32  5  1  0
 30  9  1  0
 30 14  1  0
 27 15  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
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 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
3a-Corosolate	Generator
3a-Corosolic acid	Generator
3alpha-Corosolate	Generator
3Α-corosolate	Generator
3Α-corosolic acid	Generator
2,3-Dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate	HMDB
(2a,3a)-Dihydroxy-12-ursen-24-Oate	HMDB

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

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

Traditional Name

2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

CAS Registry Number

164920-64-3

SMILES

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

InChI Identifier

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

InChI Key

CAQINDLNYJDVHH-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
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041043)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041043)

Source

Endogenous

Endogenous (HMDB: HMDB0041043)

Plant

Plant (HMDB: HMDB0041043)

Animal

Animal (HMDB: HMDB0041043)

Exogenous

Food

Food (HMDB: HMDB0041043)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041043)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041043)

Cellular process

Cell signaling (HMDB: HMDB0041043)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041043)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041043)

Nutrient

Nutrient (HMDB: HMDB0041043)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041043)

Emulsifier (HMDB: HMDB0041043)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	6.05	ALOGPS
logP	5.51	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.47	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	56.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.626	31661259
DarkChem	[M-H]-	203.965	31661259
DeepCCS	[M-2H]-	249.336	30932474
DeepCCS	[M+Na]+	224.792	30932474
AllCCS	[M+H]+	216.9	32859911
AllCCS	[M+H-H2O]+	215.2	32859911
AllCCS	[M+NH4]+	218.4	32859911
AllCCS	[M+Na]+	218.8	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
3alpha-Corosolic acid	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1C	3220.1	Standard polar	33892256
3alpha-Corosolic acid	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1C	3492.5	Standard non polar	33892256
3alpha-Corosolic acid	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1C	3916.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Corosolic acid,1TMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1C	3986.4	Semi standard non polar	33892256
3alpha-Corosolic acid,1TMS,isomer #2	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1C	3979.0	Semi standard non polar	33892256
3alpha-Corosolic acid,1TMS,isomer #3	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1C	3892.9	Semi standard non polar	33892256
3alpha-Corosolic acid,2TMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1C	4017.2	Semi standard non polar	33892256
3alpha-Corosolic acid,2TMS,isomer #2	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1C	3893.5	Semi standard non polar	33892256
3alpha-Corosolic acid,2TMS,isomer #3	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1C	3871.2	Semi standard non polar	33892256
3alpha-Corosolic acid,3TMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1C	3879.1	Semi standard non polar	33892256
3alpha-Corosolic acid,1TBDMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1C	4208.8	Semi standard non polar	33892256
3alpha-Corosolic acid,1TBDMS,isomer #2	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1C	4204.7	Semi standard non polar	33892256
3alpha-Corosolic acid,1TBDMS,isomer #3	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4134.8	Semi standard non polar	33892256
3alpha-Corosolic acid,2TBDMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1C	4454.6	Semi standard non polar	33892256
3alpha-Corosolic acid,2TBDMS,isomer #2	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4357.0	Semi standard non polar	33892256
3alpha-Corosolic acid,2TBDMS,isomer #3	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4346.6	Semi standard non polar	33892256
3alpha-Corosolic acid,3TBDMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4555.4	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 - 3alpha-Corosolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-0007900000-fe685c23d9ac8f941bdf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Corosolic 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 10V, Negative-QTOF	splash10-00di-0000900000-e5e324608a7867f769c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 20V, Negative-QTOF	splash10-05di-0000900000-bb7fb1917515c8853d66	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 40V, Negative-QTOF	splash10-08fr-2002900000-700491bb2932b616ac78	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 10V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 20V, Negative-QTOF	splash10-00fr-0000900000-8b0be4290c548ecb72bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 40V, Negative-QTOF	splash10-00xr-4000900000-0aac381418b213dec211	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 10V, Positive-QTOF	splash10-0ab9-0000900000-2a22135a436a594fac5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 20V, Positive-QTOF	splash10-0a4r-0010900000-75042ab299a86de7ed54	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 40V, Positive-QTOF	splash10-0a4r-2466900000-d66d98bf3a0e855dc8ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 10V, Positive-QTOF	splash10-00di-0000900000-fe355ccc18f5205fbd35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 20V, Positive-QTOF	splash10-0ab9-4193800000-84474b45a79baf9a4880	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Corosolic acid 40V, Positive-QTOF	splash10-0ab9-3893100000-bd3d2e372d03970ff4ec	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020916

KNApSAcK ID

Not Available

Chemspider ID

16161158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23132198

PDB ID

Not Available

ChEBI ID

175734

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Kim SJ, Cha JY, Kang HS, Lee JH, Lee JY, Park JH, Bae JH, Song DK, Im SS: Corosolic acid ameliorates acute inflammation through inhibition of IRAK-1 phosphorylation in macrophages. BMB Rep. 2016 May;49(5):276-81. doi: 10.5483/bmbrep.2016.49.5.241. [PubMed:26615974 ]
Stohs SJ, Miller H, Kaats GR: A review of the efficacy and safety of banaba (Lagerstroemia speciosa L.) and corosolic acid. Phytother Res. 2012 Mar;26(3):317-24. doi: 10.1002/ptr.3664. Epub 2011 Nov 17. [PubMed:22095937 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3alpha-Corosolic acid (HMDB0041043)

MOL for HMDB0041043 (3alpha-Corosolic acid)

3D MOL for HMDB0041043 (3alpha-Corosolic acid)

3D SDF for HMDB0041043 (3alpha-Corosolic acid)

3D-SDF for HMDB0041043 (3alpha-Corosolic acid)

PDB for HMDB0041043 (3alpha-Corosolic acid)

3D PDB for HMDB0041043 (3alpha-Corosolic acid)

SMILES for HMDB0041043 (3alpha-Corosolic acid)

INCHI for HMDB0041043 (3alpha-Corosolic acid)

Structure for HMDB0041043 (3alpha-Corosolic acid)

3D Structure for HMDB0041043 (3alpha-Corosolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra