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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:02:21 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038703

Secondary Accession Numbers

HMDB38703

Metabolite Identification

Common Name

Carissic acid

Description

Carissic acid, also known as carissate, 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 Carissic acid.

Structure

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


  Mrv0541 02241210572D          

 33 37  0  0  0  0            999 V2000
   -0.1911   -1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -2.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5737   -3.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9565    2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    3.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0038703
     RDKit          3D
Carissic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.8176    2.7051    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 81  1  0
M  END


  Mrv0541 02241210572D          

 33 37  0  0  0  0            999 V2000
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 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038703

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)

> <INCHI_KEY>
WCGUUGGRBIKTOS-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.83057894633863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
6.581805409666667

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744126566233528

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351230225624989

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.69799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038703
     RDKit          3D
Carissic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.8176    2.7051    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    1.9561    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891    1.1526    2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.5916    3.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -0.2956    2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -1.4859    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -1.6801    2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -2.5077    1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -0.6162    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -0.1833    2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -0.4859    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.9884    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    0.1620    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    0.3743   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    0.0284   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -0.5800   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.6516   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -0.4939   -3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -2.0659   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -2.2606   -2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -1.2534   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462   -1.3313   -2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.1721   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    0.9427   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    0.7152   -3.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    0.3709   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.3523    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.1697    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.1064    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    1.5866    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    0.5641    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    1.1259    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.1625   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022    2.0880    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410    3.6005    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    3.1195   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    2.7391    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    0.4393    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375    1.8905    3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    1.4079    3.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.0508    4.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -2.3665    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.1386    4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -1.7106    3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.7821    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.8631    2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -2.3740    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -2.4089    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -2.4903    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    0.8409   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    0.8908   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -0.6870   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -1.6529   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.5277   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -0.9080   -3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -1.2081   -3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -2.4032   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.7312   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -2.3780   -3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -3.2653   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -1.5073   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -1.4707   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    1.8995   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    1.2073   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    0.2969    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333    1.3846   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628    1.3578   -3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.1037   -3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.3433   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -0.2855    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    1.3753    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    0.4620    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -1.1892    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.9614   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638    2.0740    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    2.0325    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    1.5241    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    1.8889   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662    0.7521   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -0.4864   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -0.3878    0.3128 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
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 31  5  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  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      -0.357  -3.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.643  -2.715   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.785  -1.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.785  -0.143   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.357  -0.286   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.643  -0.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.929   0.143   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.787   1.572   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.357   2.286   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.500   3.858   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.929   4.429   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.215   3.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.214  -6.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.643  -5.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.214  -4.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.358  -1.858   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.928  -2.429   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.072  -3.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.072  -4.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.785  -5.573   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.071  -7.145   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.500   1.429   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.928   1.429   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.928   2.429   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.785   3.858   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.785   5.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.214   6.431   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.071   7.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.215   6.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.644   6.431   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.644   5.002   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.214   5.573   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.357   7.145   0.000  0.00  0.00           O+0
CONECT    1    2   14   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   23                                             
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    1   13   15   20                                             
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    1    6   16   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   14   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    4    9   22   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   10   25   27   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   11   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   26   31   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0245865
HETATM    1  C1  UNL     1       3.176   0.631  -3.389  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.138   0.751  -1.888  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.479   1.212  -1.330  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.242   1.500   0.118  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.777   0.309   0.909  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.012  -0.327   1.469  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.159   0.133   1.252  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.920  -1.469   2.261  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.094   0.920   2.149  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.705   1.341   1.727  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.888   0.049   1.701  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.027  -0.602   3.060  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.526  -0.804   0.709  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.802  -1.792   0.216  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.575  -2.042   0.626  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.335  -0.913   1.223  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.646  -0.814   0.515  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.140  -2.229   0.315  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.664  -0.056   1.341  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.023   0.013   0.730  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.909   0.666  -0.602  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.795   2.062  -0.406  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.830   0.147  -1.485  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.385  -1.012  -2.294  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.568   1.252  -2.526  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.534  -0.122  -0.819  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.839   1.211  -0.637  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.556   1.134   0.107  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.577   0.371   1.387  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.078   1.156   2.576  1.00  0.00           C  
HETATM   31  C28 UNL     1       2.936  -0.661   0.198  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.870  -0.584  -1.286  1.00  0.00           C  
HETATM   33  C30 UNL     1       3.815  -1.599  -1.949  1.00  0.00           C  
HETATM   34  H1  UNL     1       2.421  -0.068  -3.758  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.963   1.649  -3.803  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.208   0.388  -3.703  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.372   1.476  -1.614  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.278   0.476  -1.518  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.779   2.157  -1.817  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.563   2.375   0.183  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.224   1.878   0.532  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.371  -2.301   1.942  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.650   1.810   2.456  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.111   0.140   2.911  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.282   2.127   2.341  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.706   1.700   0.672  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.294   0.144   3.855  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.794  -1.424   3.033  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.091  -1.081   3.407  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.238  -2.469  -0.536  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.101  -2.458  -0.293  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.507  -2.889   1.380  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.607  -1.217   2.285  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.063  -2.585  -0.733  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.212  -2.344   0.565  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.598  -2.885   1.023  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.792  -0.501   2.350  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.320   1.003   1.365  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.618  -0.901   0.755  1.00  0.00           H  
HETATM   60  H27 UNL     1      -5.602   0.739   1.380  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.879   0.540  -1.146  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.362   2.569  -1.019  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.598  -1.573  -2.833  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.052  -1.658  -1.688  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.055  -0.625  -3.120  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.511   1.294  -3.147  1.00  0.00           H  
HETATM   67  H34 UNL     1      -2.773   0.964  -3.229  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.467   2.234  -2.069  1.00  0.00           H  
HETATM   69  H36 UNL     1      -1.898  -0.715  -1.513  1.00  0.00           H  
HETATM   70  H37 UNL     1      -1.584   1.556  -1.682  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.468   1.986  -0.203  1.00  0.00           H  
HETATM   72  H39 UNL     1      -0.227   2.202   0.273  1.00  0.00           H  
HETATM   73  H40 UNL     1       0.189   0.619  -0.568  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.281   1.349   3.353  1.00  0.00           H  
HETATM   75  H42 UNL     1      -1.829   0.570   3.181  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.448   2.165   2.310  1.00  0.00           H  
HETATM   77  H44 UNL     1       3.362  -1.694   0.418  1.00  0.00           H  
HETATM   78  H45 UNL     1       1.851  -0.894  -1.669  1.00  0.00           H  
HETATM   79  H46 UNL     1       3.432  -2.635  -1.718  1.00  0.00           H  
HETATM   80  H47 UNL     1       4.825  -1.545  -1.537  1.00  0.00           H  
HETATM   81  H48 UNL     1       3.735  -1.483  -3.031  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   32   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    9   31
CONECT    6    7    7    8
CONECT    8   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   13   29
CONECT   12   47   48   49
CONECT   13   14   14   31
CONECT   14   15   50
CONECT   15   16   51   52
CONECT   16   17   29   53
CONECT   17   18   19   26
CONECT   18   54   55   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23   61
CONECT   22   62
CONECT   23   24   25   26
CONECT   24   63   64   65
CONECT   25   66   67   68
CONECT   26   27   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30
CONECT   30   74   75   76
CONECT   31   32   77
CONECT   32   33   78
CONECT   33   79   80   81
END

HMDB0038703
     RDKit          3D
Carissic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.8176    2.7051    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    1.9561    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891    1.1526    2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.5916    3.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -0.2956    2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -1.4859    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -1.6801    2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -2.5077    1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -0.6162    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -0.1833    2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -0.4859    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.9884    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    0.1620    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    0.3743   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    0.0284   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -0.5800   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.6516   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -0.4939   -3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -2.0659   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -2.2606   -2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -1.2534   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462   -1.3313   -2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.1721   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    0.9427   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    0.7152   -3.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    0.3709   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.3523    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.1697    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.1064    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    1.5866    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    0.5641    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    1.1259    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.1625   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022    2.0880    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410    3.6005    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    3.1195   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    2.7391    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    0.4393    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375    1.8905    3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    1.4079    3.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.0508    4.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -2.3665    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.1386    4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -1.7106    3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.7821    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.8631    2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -2.3740    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -2.4089    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -2.4903    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    0.8409   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    0.8908   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -0.6870   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -1.6529   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.5277   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -0.9080   -3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -1.2081   -3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -2.4032   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.7312   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -2.3780   -3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -3.2653   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -1.5073   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -1.4707   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    1.8995   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    1.2073   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    0.2969    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333    1.3846   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628    1.3578   -3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.1037   -3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.3433   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -0.2855    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    1.3753    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    0.4620    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -1.1892    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.9614   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638    2.0740    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    2.0325    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    1.5241    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    1.8889   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662    0.7521   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -0.4864   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -0.3878    0.3128 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
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 31  5  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Carissate	Generator
10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

121467-37-6

SMILES

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

InChI Identifier

InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)

InChI Key

WCGUUGGRBIKTOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0019 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	0.00059 g/L	ALOGPS
logP	6.35	ALOGPS
logP	6.58	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.7 m³·mol⁻¹	ChemAxon
Polarizability	54.83 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]+	207.177	31661259
DarkChem	[M-H]-	200.841	31661259
DeepCCS	[M-2H]-	245.399	30932474
DeepCCS	[M+Na]+	220.628	30932474
AllCCS	[M+H]+	214.3	32859911
AllCCS	[M+H-H2O]+	212.6	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.4	32859911
AllCCS	[M-H]-	210.5	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	214.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.89 minutes	32390414
Predicted by Siyang on May 30, 2022	23.4012 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carissic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3168.1	Standard polar	33892256
Carissic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3561.9	Standard non polar	33892256
Carissic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3747.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carissic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3851.8	Semi standard non polar	33892256
Carissic acid,1TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C	3742.1	Semi standard non polar	33892256
Carissic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3698.6	Semi standard non polar	33892256
Carissic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	4064.7	Semi standard non polar	33892256
Carissic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C	3977.8	Semi standard non polar	33892256
Carissic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	4149.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-1013900000-fc8d1d0f59c9d28ec619	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1000190000-b859371d315460979c0f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Carissic acid 10V, Positive-QTOF	splash10-052r-0001900000-9c07e2df357f23c12a7d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 20V, Positive-QTOF	splash10-01w3-0005900000-8fbf14671569fc994094	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 40V, Positive-QTOF	splash10-057l-6449500000-eaa8ab73e84e66972fba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 10V, Positive-QTOF	splash10-052r-0001900000-9c07e2df357f23c12a7d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 20V, Positive-QTOF	splash10-01w3-0005900000-8fbf14671569fc994094	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 40V, Positive-QTOF	splash10-057l-6449500000-eaa8ab73e84e66972fba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 10V, Positive-QTOF	splash10-052r-0001900000-9c07e2df357f23c12a7d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 20V, Positive-QTOF	splash10-01w3-0005900000-8fbf14671569fc994094	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 40V, Positive-QTOF	splash10-057l-6449500000-eaa8ab73e84e66972fba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-4bb6005a34d3d1ed273f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 20V, Negative-QTOF	splash10-08g3-0003900000-04cc9a6e5cb61c43b7a7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 40V, Negative-QTOF	splash10-0005-2008900000-bf9e2ce123e50641ac4d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-4bb6005a34d3d1ed273f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 20V, Negative-QTOF	splash10-08g3-0003900000-04cc9a6e5cb61c43b7a7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 40V, Negative-QTOF	splash10-0005-2008900000-bf9e2ce123e50641ac4d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-4bb6005a34d3d1ed273f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 20V, Negative-QTOF	splash10-08g3-0003900000-04cc9a6e5cb61c43b7a7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 40V, Negative-QTOF	splash10-0005-2008900000-bf9e2ce123e50641ac4d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-6e636a1c076065c26fdd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 20V, Positive-QTOF	splash10-052r-0593400000-add719dc8c20ac055a54	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 40V, Positive-QTOF	splash10-000i-2940000000-bd1371c77cb8450448cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 20V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissic acid 40V, Negative-QTOF	splash10-0pb9-0001900000-4312b22e769339372448	2021-09-24	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

FDB018109

KNApSAcK ID

C00055001

Chemspider ID

191497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

220774

PDB ID

Not Available

ChEBI ID

95136

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870661

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 Carissic acid (HMDB0038703)

MOL for HMDB0038703 (Carissic acid)

3D MOL for HMDB0038703 (Carissic acid)

3D SDF for HMDB0038703 (Carissic acid)

3D-SDF for HMDB0038703 (Carissic acid)

PDB for HMDB0038703 (Carissic acid)

3D PDB for HMDB0038703 (Carissic acid)

SMILES for HMDB0038703 (Carissic acid)

INCHI for HMDB0038703 (Carissic acid)

Structure for HMDB0038703 (Carissic acid)

3D Structure for HMDB0038703 (Carissic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra