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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:24 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036829

Secondary Accession Numbers

HMDB36829

Metabolite Identification

Common Name

Copalic acid

Description

Copalic acid, also known as copalate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Copalic acid.

Structure

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

HMDB0036829
     RDKit          3D
Copalic acid
 54 55  0  0  0  0  0  0  0  0999 V2000
    0.9068    1.8766   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.7059   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.6881   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    1.9092    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.5070   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -0.2167   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    0.1321   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    0.2177    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -1.7087   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -2.2832   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -1.4727   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.3176    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.7969    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    0.6290    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.1699    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.6625    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.2300    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.3440    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386   -0.9269    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -2.1876    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -2.5728   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -3.2511   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    2.7063   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    1.2079   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    3.1489   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    3.4730    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    2.3594   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.9389    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.6470   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.5230   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175   -0.1482   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    1.1999   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -0.5731    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.1515    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.3948    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -2.0429    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -2.1515   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -3.2574   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.6177   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -1.0296   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -2.1142   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -1.9267    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -0.5627    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -0.3423    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    1.1459    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -0.9024    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -0.5868   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    1.6116   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.0592    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    1.2942    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    2.3028    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    1.1778    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   -0.9332    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -3.1052   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14  2  1  0
 12  5  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 22 54  1  0
M  END


  Mrv0541 05061309212D          

 22 23  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036829

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13-

> <INCHI_KEY>
JFQBNOIJWROZGE-YPKPFQOOSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39470216518959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-5-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-3-methylpent-2-enoic acid

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
5.479584984333334

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.81642039036683

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
91.92119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036829
     RDKit          3D
Copalic acid
 54 55  0  0  0  0  0  0  0  0999 V2000
    0.9068    1.8766   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.7059   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.6881   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    1.9092    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.5070   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -0.2167   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    0.1321   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    0.2177    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -1.7087   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -2.2832   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -1.4727   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.3176    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.7969    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    0.6290    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.1699    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.6625    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.2300    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.3440    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386   -0.9269    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -2.1876    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -2.5728   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -3.2511   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    2.7063   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    1.2079   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    3.1489   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    3.4730    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    2.3594   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.9389    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.6470   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.5230   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175   -0.1482   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    1.1999   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -0.5731    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.1515    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.3948    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -2.0429    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -2.1515   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -3.2574   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.6177   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -1.0296   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -2.1142   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -1.9267    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -0.5627    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -0.3423    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    1.1459    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -0.9024    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -0.5868   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    1.6116   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.0592    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    1.2942    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    2.3028    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    1.1778    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   -0.9332    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -3.1052   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14  2  1  0
 12  5  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 22 54  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       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   11   12                                                       
CONECT    7    9   14                                                       
CONECT    8   10   15                                                       
CONECT    9    7   16                                                       
CONECT   10    8   17                                                       
CONECT   11    6   19                                                       
CONECT   12    6   20                                                       
CONECT   13   14   18                                                       
CONECT   14    1    7   13                                                  
CONECT   15    2    8   16                                                  
CONECT   16    9   15   20                                                  
CONECT   17   10   19   20                                                  
CONECT   18   13   21   22                                                  
CONECT   19    3    4   11   17                                             
CONECT   20    5   12   16   17                                             
CONECT   21   18                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0036829
HETATM    1  C1  UNL     1       0.907   1.877  -1.767  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.231   1.706  -0.689  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.873   2.688  -0.352  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.004   1.909   0.321  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.961   0.507  -0.244  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.257  -0.217  -0.199  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.064   0.132  -1.462  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.149   0.218   0.948  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.134  -1.709  -0.145  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.891  -2.283  -0.710  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.663  -1.473  -0.653  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.793  -0.318   0.286  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.991  -0.797   1.680  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.381   0.629   0.272  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.679  -0.170   0.218  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.852   0.662   0.490  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.214   0.230   0.511  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.249   1.344   0.827  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.739  -0.927   0.314  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.156  -2.188   0.005  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.002  -2.573  -0.166  1.00  0.00           O  
HETATM   22  O2  UNL     1       5.108  -3.251  -0.141  1.00  0.00           O  
HETATM   23  H1  UNL     1       0.705   2.706  -2.434  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.690   1.208  -2.080  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.185   3.149  -1.294  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.490   3.473   0.326  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.946   2.359  -0.055  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.916   1.939   1.418  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.707   0.647  -1.340  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.704  -0.523  -2.256  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.118  -0.148  -1.248  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.018   1.200  -1.662  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.169  -0.573   1.716  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.799   1.151   1.423  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.199   0.395   0.649  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.286  -2.043   0.925  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.001  -2.152  -0.684  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.705  -3.257  -0.167  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.058  -2.618  -1.773  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.481  -1.030  -1.676  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.210  -2.114  -0.455  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.020  -1.927   1.697  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.085  -0.563   2.317  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.836  -0.342   2.215  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.457   1.146   1.292  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.550  -0.902   1.039  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.659  -0.587  -0.811  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.846   1.612  -0.151  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.663   1.059   1.573  1.00  0.00           H  
HETATM   50  H28 UNL     1       5.535   1.294   1.880  1.00  0.00           H  
HETATM   51  H29 UNL     1       4.821   2.303   0.493  1.00  0.00           H  
HETATM   52  H30 UNL     1       6.153   1.178   0.212  1.00  0.00           H  
HETATM   53  H31 UNL     1       5.870  -0.933   0.405  1.00  0.00           H  
HETATM   54  H32 UNL     1       5.831  -3.105  -0.840  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   14
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   12   29
CONECT    6    7    8    9
CONECT    7   30   31   32
CONECT    8   33   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   14
CONECT   13   42   43   44
CONECT   14   15   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   19   19
CONECT   18   50   51   52
CONECT   19   20   53
CONECT   20   21   21   22
CONECT   22   54
END

HMDB0036829
     RDKit          3D
Copalic acid
 54 55  0  0  0  0  0  0  0  0999 V2000
    0.9068    1.8766   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.7059   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.6881   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    1.9092    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.5070   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -0.2167   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    0.1321   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    0.2177    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -1.7087   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -2.2832   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -1.4727   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.3176    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.7969    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    0.6290    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.1699    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.6625    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.2300    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.3440    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386   -0.9269    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -2.1876    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -2.5728   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -3.2511   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    2.7063   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    1.2079   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    3.1489   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    3.4730    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    2.3594   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.9389    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.6470   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.5230   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175   -0.1482   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    1.1999   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -0.5731    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.1515    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.3948    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -2.0429    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -2.1515   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -3.2574   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.6177   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -1.0296   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -2.1142   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -1.9267    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -0.5627    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -0.3423    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    1.1459    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -0.9024    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -0.5868   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    1.6116   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.0592    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    1.2942    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    2.3028    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    1.1778    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   -0.9332    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -3.1052   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14  2  1  0
 12  5  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Copalate	Generator
(+)-Copalic acid	HMDB
ent-8(17),13E-Labdadien-15-Oic acid	HMDB
(2Z)-5-(5,5,8a-Trimethyl-2-methylidene-decahydronaphthalen-1-yl)-3-methylpent-2-enoate	Generator

Chemical Formula

C₂₀H₃₂O₂

Average Molecular Weight

304.4669

Monoisotopic Molecular Weight

304.240230268

IUPAC Name

(2Z)-5-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-3-methylpent-2-enoic acid

Traditional Name

(2Z)-5-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoic acid

CAS Registry Number

20257-75-4

SMILES

C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C\C(O)=O

InChI Identifier

InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13-

InChI Key

JFQBNOIJWROZGE-YPKPFQOOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036829)

Source

Endogenous

Endogenous (HMDB: HMDB0036829)

Plant

Plant (HMDB: HMDB0036829)

Animal

Animal (HMDB: HMDB0036829)

Exogenous

Food

Food (HMDB: HMDB0036829)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036829)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036829)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036829)

Lipid metabolism pathway (HMDB: HMDB0036829)

Cellular process

Cell signaling (HMDB: HMDB0036829)

Biochemical process

Lipid transport (HMDB: HMDB0036829)

Role

Biological role

Energy source (HMDB: HMDB0036829)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036829)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00093 g/L	ALOGPS
logP	5.31	ALOGPS
logP	5.48	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.92 m³·mol⁻¹	ChemAxon
Polarizability	36.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.518	31661259
DarkChem	[M-H]-	166.95	31661259
DeepCCS	[M-2H]-	216.701	30932474
DeepCCS	[M+Na]+	192.266	30932474
AllCCS	[M+H]+	178.2	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	181.0	32859911
AllCCS	[M+Na]+	181.8	32859911
AllCCS	[M-H]-	184.0	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	185.5	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.	9.6 minutes	32390414
Predicted by Siyang on May 30, 2022	21.9695 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2975.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	662.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	257.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	314.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	549.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	867.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1000.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1773.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	588.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1840.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	629.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	525.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	456.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	649.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Copalic acid	C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C\C(O)=O	3272.6	Standard polar	33892256
Copalic acid	C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C\C(O)=O	2282.2	Standard non polar	33892256
Copalic acid	C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C\C(O)=O	2378.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Copalic acid,1TMS,isomer #1	C=C1CCC2C(C)(C)CCCC2(C)C1CC/C(C)=C\C(=O)O[Si](C)(C)C	2402.0	Semi standard non polar	33892256
Copalic acid,1TBDMS,isomer #1	C=C1CCC2C(C)(C)CCCC2(C)C1CC/C(C)=C\C(=O)O[Si](C)(C)C(C)(C)C	2627.9	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 - Copalic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2490000000-ff660181c5b3ff45b90c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Copalic acid GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-5549000000-38b7219f851c25b8dff9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Copalic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Copalic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 10V, Positive-QTOF	splash10-0a4i-0093000000-2a7d837b853d8587f5a7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 20V, Positive-QTOF	splash10-0a4m-2290000000-50574846600fcc41dd86	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 40V, Positive-QTOF	splash10-0f6x-6940000000-877b39d3018f5464f1b8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 10V, Negative-QTOF	splash10-0zfr-0069000000-d8e7cef392d80227fa0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 20V, Negative-QTOF	splash10-0zfr-1096000000-77caab7c9d316a3a49f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 40V, Negative-QTOF	splash10-052o-3090000000-0a844b971f5c3ddcb7e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 10V, Positive-QTOF	splash10-0pb9-1192000000-0438f655bfd7c54bdcc5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 20V, Positive-QTOF	splash10-001i-7950000000-74f7627c17688ff81636	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 40V, Positive-QTOF	splash10-06ei-9300000000-0f3115b973551dd7d02d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 10V, Negative-QTOF	splash10-0a4i-0092000000-bead95a308bc3089ca8a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 20V, Negative-QTOF	splash10-0a4i-0091000000-71bfe956d13873f93055	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copalic acid 40V, Negative-QTOF	splash10-001i-8192000000-7944976272bfccb71a3e	2021-09-25	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

FDB015778

KNApSAcK ID

C00036931

Chemspider ID

35014263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752059

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Copalic acid (HMDB0036829)

MOL for HMDB0036829 (Copalic acid)

3D MOL for HMDB0036829 (Copalic acid)

3D SDF for HMDB0036829 (Copalic acid)

3D-SDF for HMDB0036829 (Copalic acid)

PDB for HMDB0036829 (Copalic acid)

3D PDB for HMDB0036829 (Copalic acid)

SMILES for HMDB0036829 (Copalic acid)

INCHI for HMDB0036829 (Copalic acid)

Structure for HMDB0036829 (Copalic acid)

3D Structure for HMDB0036829 (Copalic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra