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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:42:42 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035699

Secondary Accession Numbers

HMDB35699

Metabolite Identification

Common Name

Corosin

Description

Corosin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Corosin.

Structure

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


  Mrv0541 05061308392D          

 37 41  0  0  0  0            999 V2000
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M  END

HMDB0035699
     RDKit          3D
Corosin
 83 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308392D          

 37 41  0  0  0  0            999 V2000
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   -4.2961    1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    2.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    3.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    5.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  2  0  0  0  0
 18 15  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 13  1  0  0  0  0
 26 17  1  0  0  0  0
 27  4  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 14  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
 37 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035699

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)

> <INCHI_KEY>
FYGSMJAMPMZYFS-UHFFFAOYSA-N

> <FORMULA>
C30H46O7

> <MOLECULAR_WEIGHT>
518.682

> <EXACT_MASS>
518.324353826

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.306739399696596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.4613409066666665

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.865025069539978

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.245115532390755

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036274620861521

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
138.3818

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035699
     RDKit          3D
Corosin
 83 87  0  0  0  0  0  0  0  0999 V2000
    6.0250    1.6712   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977    0.5619    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -0.7253   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -1.3442   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   -1.5135    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -2.2155    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.7141    2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -3.4532    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -2.4633   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -1.9318   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -0.5390   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    0.3042   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.0629    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    0.8699    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.2599    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    0.7272    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    0.9055    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    1.4798    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    2.0122   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    1.6854   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    1.6976   -2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.4655   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    0.7496   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -0.1045    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382    0.7615    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5660   -1.4057    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -2.4010    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926   -1.5997   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -0.3386    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.4841   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -1.1680   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.6351    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.5798    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -0.1878    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.9449    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    2.1255    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    1.4733   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896    2.0274   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    2.4923   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    1.2572   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    0.6209    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -1.4514    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -0.6607   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -2.3465   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -0.6675   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -3.7467   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -3.2970   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -2.9623    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.6809   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -2.0260   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    1.3732   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    0.0036   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    0.1380   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    1.2898    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    2.3963    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.9262    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    1.3740   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.6918    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    2.2902    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888    1.9980    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    2.8661    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    2.5349   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    2.5552   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.9165   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -0.2637   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    1.7187   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122    1.8299    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    0.5553    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393    0.5060    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8419   -1.7510   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651   -0.7010    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -2.4183    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -1.7926   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -0.4225   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -2.0610   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.3035    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.6229    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.6345    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -0.2430    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    2.8122    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    2.7766    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.8549    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    2.2943   -0.8900 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
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35  2  1  0
 34  5  1  0
 32 11  1  0
 32 16  1  0
 29 17  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.489  12.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.179   6.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.178   4.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.531   6.578   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.523   1.617   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.361   9.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.512   8.187   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.846   7.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.823   9.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.846   2.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.512   3.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.823   8.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.155   5.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.489   5.877   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.513   5.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.489  10.497   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.178   7.417   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.847   5.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.846   5.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.179   3.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.156   8.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.847   3.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.503   1.617   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.823   6.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.179   5.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.178   5.876   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.512   5.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.513   2.796   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.155   9.727   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.489   7.416   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.180   5.876   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.180   2.797   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.019   1.884   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.976   0.170   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.823   5.107   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.156   7.417   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.629  11.174   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   17                                                       
CONECT    8    7   19                                                       
CONECT    9   12   16                                                       
CONECT   10   11   20                                                       
CONECT   11   10   27                                                       
CONECT   12    9   30                                                       
CONECT   13   14   26                                                       
CONECT   14   13   30                                                       
CONECT   15   18   25                                                       
CONECT   16    1    9   29                                                  
CONECT   17    7   21   26                                                  
CONECT   18   15   22   31                                                  
CONECT   19    8   25   27                                                  
CONECT   20   10   25   28                                                  
CONECT   21   17   29   30                                                  
CONECT   22   18   28   32                                                  
CONECT   23   28   33   34                                                  
CONECT   24   30   35   36                                                  
CONECT   25    2   15   19   20                                             
CONECT   26    3   13   17   27                                             
CONECT   27    4   11   19   26                                             
CONECT   28    5   20   22   23                                             
CONECT   29    6   16   21   37                                             
CONECT   30   12   14   21   24                                             
CONECT   31   18                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   24                                                            
CONECT   37   29                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0035699
HETATM    1  C1  UNL     1       6.025   1.671  -0.784  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.398   0.562   0.050  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.629  -0.725  -0.648  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.333  -1.344  -1.116  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.505  -1.514   0.170  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.449  -2.216   1.093  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.799  -1.714   2.176  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.946  -3.453   0.732  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.370  -2.463  -0.045  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.173  -1.932  -0.729  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.742  -0.539  -0.362  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.755   0.304  -1.620  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.634   0.063   0.679  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.114   0.870   1.591  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.321   1.260   1.694  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.164   0.727   0.564  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.633   0.906   0.736  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.783   1.480   2.169  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.131   2.012  -0.154  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.001   1.685  -1.286  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.330   1.698  -2.537  1.00  0.00           O  
HETATM   22  C19 UNL     1      -4.865   0.465  -1.176  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.174   0.750  -1.555  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.872  -0.105   0.226  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.738   0.761   1.114  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.566  -1.406   0.179  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.068  -2.401   0.735  1.00  0.00           O  
HETATM   28  O6  UNL     1      -6.793  -1.600  -0.469  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.471  -0.339   0.726  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.924  -1.484  -0.082  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.635  -1.168  -0.813  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.667  -0.635   0.212  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.620  -1.580   1.372  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.107  -0.188   0.751  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.941   0.945   0.242  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.994   2.125   1.207  1.00  0.00           C  
HETATM   37  O7  UNL     1       3.532   1.473  -0.972  1.00  0.00           O  
HETATM   38  H1  UNL     1       6.990   2.027  -0.363  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.309   2.492  -0.989  1.00  0.00           H  
HETATM   40  H3  UNL     1       6.281   1.257  -1.783  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.941   0.621   1.039  1.00  0.00           H  
HETATM   42  H5  UNL     1       6.112  -1.451   0.059  1.00  0.00           H  
HETATM   43  H6  UNL     1       6.314  -0.661  -1.518  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.479  -2.347  -1.534  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.878  -0.668  -1.832  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.137  -3.747  -0.204  1.00  0.00           H  
HETATM   47  H10 UNL     1       2.791  -3.297  -0.686  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.154  -2.962   0.923  1.00  0.00           H  
HETATM   49  H12 UNL     1       0.359  -2.681  -0.496  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.322  -2.026  -1.827  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.842   1.373  -1.454  1.00  0.00           H  
HETATM   52  H15 UNL     1       1.627   0.004  -2.275  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.116   0.138  -2.269  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.809   1.290   2.352  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.271   2.396   1.650  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.646   0.926   2.695  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.842   1.374  -0.315  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.825   0.692   2.914  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.082   2.290   2.369  1.00  0.00           H  
HETATM   60  H23 UNL     1      -3.789   1.998   2.167  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.595   2.866   0.429  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.222   2.535  -0.600  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.720   2.555  -1.438  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.586   0.917  -3.064  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.483  -0.264  -1.923  1.00  0.00           H  
HETATM   66  H29 UNL     1      -6.324   1.719  -1.712  1.00  0.00           H  
HETATM   67  H30 UNL     1      -5.712   1.830   0.822  1.00  0.00           H  
HETATM   68  H31 UNL     1      -5.628   0.555   2.183  1.00  0.00           H  
HETATM   69  H32 UNL     1      -6.839   0.506   0.932  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.842  -1.751  -1.472  1.00  0.00           H  
HETATM   71  H34 UNL     1      -3.565  -0.701   1.767  1.00  0.00           H  
HETATM   72  H35 UNL     1      -2.797  -2.418   0.539  1.00  0.00           H  
HETATM   73  H36 UNL     1      -3.622  -1.793  -0.890  1.00  0.00           H  
HETATM   74  H37 UNL     1      -1.926  -0.422  -1.582  1.00  0.00           H  
HETATM   75  H38 UNL     1      -1.332  -2.061  -1.344  1.00  0.00           H  
HETATM   76  H39 UNL     1      -1.295  -1.303   2.208  1.00  0.00           H  
HETATM   77  H40 UNL     1       0.405  -1.623   1.845  1.00  0.00           H  
HETATM   78  H41 UNL     1      -0.858  -2.634   1.128  1.00  0.00           H  
HETATM   79  H42 UNL     1       3.356  -0.243   1.858  1.00  0.00           H  
HETATM   80  H43 UNL     1       3.135   2.812   1.096  1.00  0.00           H  
HETATM   81  H44 UNL     1       4.888   2.777   0.970  1.00  0.00           H  
HETATM   82  H45 UNL     1       4.108   1.855   2.248  1.00  0.00           H  
HETATM   83  H46 UNL     1       2.992   2.294  -0.890  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   35   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6    9   34
CONECT    6    7    7    8
CONECT    8   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   32
CONECT   12   51   52   53
CONECT   13   14   14   34
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   32   57
CONECT   17   18   19   29
CONECT   18   58   59   60
CONECT   19   20   61   62
CONECT   20   21   22   63
CONECT   21   64
CONECT   22   23   24   65
CONECT   23   66
CONECT   24   25   26   29
CONECT   25   67   68   69
CONECT   26   27   27   28
CONECT   28   70
CONECT   29   30   71
CONECT   30   31   72   73
CONECT   31   32   74   75
CONECT   32   33
CONECT   33   76   77   78
CONECT   34   35   79
CONECT   35   36   37
CONECT   36   80   81   82
CONECT   37   83
END

HMDB0035699
     RDKit          3D
Corosin
 83 87  0  0  0  0  0  0  0  0999 V2000
    6.0250    1.6712   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977    0.5619    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -0.7253   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -1.3442   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   -1.5135    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -2.2155    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.7141    2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -3.4532    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -2.4633   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -1.9318   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -0.5390   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    0.3042   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.0629    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    0.8699    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.2599    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    0.7272    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    0.9055    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    1.4798    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    2.0122   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    1.6854   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    1.6976   -2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.4655   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    0.7496   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -0.1045    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382    0.7615    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5660   -1.4057    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -2.4010    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926   -1.5997   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -0.3386    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.4841   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -1.1680   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.6351    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.5798    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -0.1878    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.9449    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    2.1255    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    1.4733   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896    2.0274   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    2.4923   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    1.2572   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    0.6209    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -1.4514    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -0.6607   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -2.3465   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -0.6675   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -3.7467   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -3.2970   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -2.9623    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.6809   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -2.0260   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    1.3732   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    0.0036   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    0.1380   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    1.2898    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    2.3963    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.9262    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    1.3740   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.6918    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    2.2902    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888    1.9980    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    2.8661    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    2.5349   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    2.5552   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.9165   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -0.2637   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    1.7187   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122    1.8299    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    0.5553    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393    0.5060    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8419   -1.7510   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651   -0.7010    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -2.4183    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -1.7926   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -0.4225   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -2.0610   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.3035    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.6229    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.6345    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -0.2430    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    2.8122    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    2.7766    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.8549    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    2.2943   -0.8900 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
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35  2  1  0
 34  5  1  0
 32 11  1  0
 32 16  1  0
 29 17  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Capsularone	HMDB
Trachelosperogenin a	HMDB
Vismiaefolic acid	HMDB
2,3,12-Trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate	Generator

Chemical Formula

C₃₀H₄₆O₇

Average Molecular Weight

518.682

Monoisotopic Molecular Weight

518.324353826

IUPAC Name

2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

Traditional Name

2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

CAS Registry Number

53527-49-4

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)

InChI Key

FYGSMJAMPMZYFS-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
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035699)
Cytoplasm (HMDB: HMDB0035699)

Cellular substructure

Extracellular (HMDB: HMDB0035699)
Membrane (HMDB: HMDB0035699)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035699)

Source

Endogenous

Endogenous (HMDB: HMDB0035699)

Plant

Plant (HMDB: HMDB0035699)

Animal

Animal (HMDB: HMDB0035699)

Exogenous

Food

Food (HMDB: HMDB0035699)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035699)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035699)

Cellular process

Cell signaling (HMDB: HMDB0035699)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035699)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035699)

Nutrient

Nutrient (HMDB: HMDB0035699)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035699)

Emulsifier (HMDB: HMDB0035699)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.49 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	2.98	ALOGPS
logP	3.46	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.38 m³·mol⁻¹	ChemAxon
Polarizability	57.31 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]+	216.626	31661259
DarkChem	[M-H]-	211.191	31661259
DeepCCS	[M-2H]-	253.403	30932474
DeepCCS	[M+Na]+	228.828	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.7	32859911
AllCCS	[M+NH4]+	221.4	32859911
AllCCS	[M+Na]+	221.8	32859911
AllCCS	[M-H]-	217.8	32859911
AllCCS	[M+Na-2H]-	220.2	32859911
AllCCS	[M+HCOO]-	222.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corosin	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1(C)O)C(O)=O	3563.9	Standard polar	33892256
Corosin	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1(C)O)C(O)=O	3801.2	Standard non polar	33892256
Corosin	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1(C)O)C(O)=O	4373.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corosin,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4394.3	Semi standard non polar	33892256
Corosin,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4377.8	Semi standard non polar	33892256
Corosin,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O	4325.7	Semi standard non polar	33892256
Corosin,1TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C	4403.9	Semi standard non polar	33892256
Corosin,1TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4307.8	Semi standard non polar	33892256
Corosin,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4248.3	Semi standard non polar	33892256
Corosin,2TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C	4280.0	Semi standard non polar	33892256
Corosin,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4360.1	Semi standard non polar	33892256
Corosin,2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O	4289.8	Semi standard non polar	33892256
Corosin,2TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C	4316.7	Semi standard non polar	33892256
Corosin,2TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4222.6	Semi standard non polar	33892256
Corosin,2TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O	4261.9	Semi standard non polar	33892256
Corosin,2TMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C	4293.9	Semi standard non polar	33892256
Corosin,2TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O	4217.3	Semi standard non polar	33892256
Corosin,2TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4288.3	Semi standard non polar	33892256
Corosin,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4178.5	Semi standard non polar	33892256
Corosin,3TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4127.8	Semi standard non polar	33892256
Corosin,3TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O	4132.6	Semi standard non polar	33892256
Corosin,3TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C	4136.7	Semi standard non polar	33892256
Corosin,3TMS,isomer #4	CC1CCC2(C(=O)O)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)C2C1(C)O	4244.4	Semi standard non polar	33892256
Corosin,3TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C	4226.6	Semi standard non polar	33892256
Corosin,3TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4184.8	Semi standard non polar	33892256
Corosin,3TMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O	4109.1	Semi standard non polar	33892256
Corosin,3TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C	4118.0	Semi standard non polar	33892256
Corosin,3TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4162.6	Semi standard non polar	33892256
Corosin,4TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)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)C2C1(C)O	4058.4	Semi standard non polar	33892256
Corosin,4TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C	4062.9	Semi standard non polar	33892256
Corosin,4TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4031.1	Semi standard non polar	33892256
Corosin,4TMS,isomer #4	CC1CCC2(C(=O)O)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)C2C1(C)O[Si](C)(C)C	4110.6	Semi standard non polar	33892256
Corosin,4TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4012.5	Semi standard non polar	33892256
Corosin,5TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)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)C2C1(C)O[Si](C)(C)C	3956.5	Semi standard non polar	33892256
Corosin,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4614.3	Semi standard non polar	33892256
Corosin,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4597.2	Semi standard non polar	33892256
Corosin,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1(C)O	4560.5	Semi standard non polar	33892256
Corosin,1TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4617.0	Semi standard non polar	33892256
Corosin,1TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4546.4	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4699.8	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4715.4	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #2	CC1CCC2(C(=O)O)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)C2C1(C)O	4802.9	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #3	CC1CCC2(C(=O)O)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)C2C1(C)O	4734.7	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4741.2	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	4668.9	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #6	CC1CCC2(C(=O)O)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)C2C1(C)O	4719.2	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4718.1	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1(C)O	4670.8	Semi standard non polar	33892256
Corosin,2TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4718.7	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)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)C2C1(C)O	4825.5	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4764.8	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)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)C2C1(C)O	4764.3	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4762.9	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #4	CC1CCC2(C(=O)O)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)C2C1(C)O	4889.2	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #5	CC1CCC2(C(=O)O)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)C2C1(C)O[Si](C)(C)C(C)(C)C	4878.8	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #6	CC1CCC2(C(=O)O)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)C2C1(C)O[Si](C)(C)C(C)(C)C	4799.8	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)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)C2C1(C)O	4754.3	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	4747.6	Semi standard non polar	33892256
Corosin,3TBDMS,isomer #9	CC1CCC2(C(=O)O)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)C2C1(C)O[Si](C)(C)C(C)(C)C	4785.7	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 - Corosin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-2003930000-7ffcd4624e19ae6d828b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corosin GC-MS (2 TMS) - 70eV, Positive	splash10-0002-2001369000-867380904eb78ab5c92b	2017-10-06	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 - Corosin 10V, Positive-QTOF	splash10-0uyi-0000980000-842e348e7965ae149ec9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 20V, Positive-QTOF	splash10-0pc0-0000920000-00d1823c7e2ec69bd2db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 40V, Positive-QTOF	splash10-0a4i-2103900000-f8f37c790e84de1e92b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 10V, Negative-QTOF	splash10-01b9-0000950000-c29b754388fc27508ea9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 20V, Negative-QTOF	splash10-0ab9-0000910000-32e6c7e1a6b7f476afda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 40V, Negative-QTOF	splash10-0a6r-1000900000-7f407bfe4bd4159a7139	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 10V, Positive-QTOF	splash10-014i-0000490000-c38dfa5233da281c6f8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 20V, Positive-QTOF	splash10-0aor-5002930000-ef54c87965107a363cf0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 40V, Positive-QTOF	splash10-0v59-5642900000-0b772cef44a8b7fddbfb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 10V, Negative-QTOF	splash10-014i-0000090000-d5c47f5a4b98e52d4215	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 20V, Negative-QTOF	splash10-06di-0000950000-0bdce41e1257b8201c8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corosin 40V, Negative-QTOF	splash10-066u-9000530000-b8738306015bd32f3c19	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB014418

KNApSAcK ID

C00054904

Chemspider ID

252579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

286498

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851021

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Corosin (HMDB0035699)

MOL for HMDB0035699 (Corosin)

3D MOL for HMDB0035699 (Corosin)

3D SDF for HMDB0035699 (Corosin)

3D-SDF for HMDB0035699 (Corosin)

PDB for HMDB0035699 (Corosin)

3D PDB for HMDB0035699 (Corosin)

SMILES for HMDB0035699 (Corosin)

INCHI for HMDB0035699 (Corosin)

Structure for HMDB0035699 (Corosin)

3D Structure for HMDB0035699 (Corosin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra