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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:06:13 UTC

Update Date

2021-09-26 23:00:34 UTC

HMDB ID

HMDB0249587

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cannabidiolic acid

Description

SCHEMBL16769848 belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on SCHEMBL16769848. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cannabidiolic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cannabidiolic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004161504252D          

 26 27  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    1.4289   -0.0000    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   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.7362    0.0000 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0249587
     RDKit          3D
Cannabidiolic acid
 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.0082    2.2164   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    1.5602   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    2.2475    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    0.2326   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -0.4706   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -1.9557   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -2.3915    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -3.8591    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.5973    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.1497    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.0296    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.0197    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.1177    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.9193    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.1230    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    0.0790    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -0.4399   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.5293   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    0.7936   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925    0.5158   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    1.0931   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    2.2461   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    2.3514   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    3.2645   -1.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.0448   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    2.0098   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    3.1977   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.7723   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    1.8924    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.0731    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    3.3383    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.3903    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -0.1892   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -0.0993   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -2.3307   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.4692   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -4.4239    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -4.3163   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -4.0089    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.9212    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.4472    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -2.7977    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -1.7133    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    1.0134    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -0.6794    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.1071   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -1.5002   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -0.8731   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -1.2920   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.5847   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    1.1500    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    0.2844    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235   -0.3536   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    1.4326   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    3.9626   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    2.8039   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 10  4  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 24 55  1  0
 26 56  1  0
M  END

  Mrv1533004161504252D          

 26 27  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    1.4289   -0.0000    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   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.7362    0.0000 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249587

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)

> <INCHI_KEY>
WVOLTBSCXRRQFR-UHFFFAOYSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22769932398711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-3-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
6.632784034666669

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.665815616418847

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9122612432924897

> <JCHEM_PKA_STRONGEST_BASIC>
-5.825197843384342

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
105.78709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249587
     RDKit          3D
Cannabidiolic acid
 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.0082    2.2164   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    1.5602   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    2.2475    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    0.2326   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -0.4706   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -1.9557   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -2.3915    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -3.8591    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.5973    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.1497    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.0296    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.0197    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.1177    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.9193    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.1230    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    0.0790    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -0.4399   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.5293   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    0.7936   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925    0.5158   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    1.0931   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    2.2461   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    2.3514   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    3.2645   -1.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.0448   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    2.0098   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    3.1977   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.7723   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    1.8924    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.0731    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    3.3383    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.3903    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -0.1892   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -0.0993   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -2.3307   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.4692   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -4.4239    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -4.3163   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -4.0089    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.9212    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.4472    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -2.7977    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -1.7133    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    1.0134    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -0.6794    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.1071   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -1.5002   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -0.8731   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -1.2920   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.5847   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    1.1500    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    0.2844    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235   -0.3536   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    1.4326   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    3.9626   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    2.8039   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 10  4  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 24 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.199  -3.241   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    6   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0249587
HETATM    1  C1  UNL     1      -4.008   2.216  -1.529  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.063   1.560  -0.390  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.733   2.247   0.769  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.538   0.233  -0.222  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.192  -0.471  -1.524  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.188  -1.956  -1.294  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.171  -2.392   0.113  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.471  -3.859   0.375  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.887  -1.597   1.129  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.552  -0.150   0.784  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.107  -0.030   0.587  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.294  -1.020   1.174  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.858  -2.118   1.839  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.061  -0.919   1.097  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.711   0.123   0.461  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.178   0.079   0.385  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.686  -0.440  -0.938  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.195  -0.529  -0.924  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.862   0.794  -0.626  1.00  0.00           C  
HETATM   20  C19 UNL     1       7.392   0.516  -0.639  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.919   1.093  -0.109  1.00  0.00           C  
HETATM   22  C21 UNL     1       1.537   2.246  -0.745  1.00  0.00           C  
HETATM   23  O2  UNL     1       2.795   2.351  -0.813  1.00  0.00           O  
HETATM   24  O3  UNL     1       0.813   3.265  -1.294  1.00  0.00           O  
HETATM   25  C22 UNL     1      -0.489   1.045  -0.063  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.256   2.010  -0.624  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.427   3.198  -1.631  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.528   1.772  -2.388  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.368   1.892   1.744  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.839   2.073   0.621  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.520   3.338   0.663  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.510  -0.390   0.083  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.970  -0.189  -2.273  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.209  -0.099  -1.857  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.172  -2.331  -1.713  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.420  -2.469  -1.917  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.481  -4.424   0.411  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.024  -4.316  -0.461  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.044  -4.009   1.295  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.924  -1.921   2.144  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.768   0.447   1.766  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.230  -2.798   2.233  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.668  -1.713   1.564  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.646   1.013   0.709  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.537  -0.679   1.163  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.370   0.107  -1.832  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.289  -1.500  -1.033  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.551  -0.873  -1.932  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.552  -1.292  -0.182  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.602   1.585  -1.348  1.00  0.00           H  
HETATM   51  H25 UNL     1       5.620   1.150   0.408  1.00  0.00           H  
HETATM   52  H26 UNL     1       7.701   0.284   0.398  1.00  0.00           H  
HETATM   53  H27 UNL     1       7.623  -0.354  -1.262  1.00  0.00           H  
HETATM   54  H28 UNL     1       7.867   1.433  -1.037  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.191   3.963  -1.899  1.00  0.00           H  
HETATM   56  H30 UNL     1      -1.126   2.804  -1.104  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    4
CONECT    3   29   30   31
CONECT    4    5   10   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9    9
CONECT    8   37   38   39
CONECT    9   10   40
CONECT   10   11   41
CONECT   11   12   12   25
CONECT   12   13   14
CONECT   13   42
CONECT   14   15   15   43
CONECT   15   16   21
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   52   53   54
CONECT   21   22   25   25
CONECT   22   23   23   24
CONECT   24   55
CONECT   25   26
CONECT   26   56
END

HMDB0249587
     RDKit          3D
Cannabidiolic acid
 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.0082    2.2164   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    1.5602   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    2.2475    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    0.2326   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -0.4706   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -1.9557   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -2.3915    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -3.8591    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.5973    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.1497    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.0296    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.0197    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.1177    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.9193    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.1230    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    0.0790    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -0.4399   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.5293   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    0.7936   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925    0.5158   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    1.0931   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    2.2461   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    2.3514   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    3.2645   -1.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.0448   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    2.0098   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    3.1977   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.7723   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    1.8924    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.0731    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    3.3383    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.3903    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -0.1892   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -0.0993   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -2.3307   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.4692   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -4.4239    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -4.3163   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -4.0089    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.9212    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.4472    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -2.7977    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -1.7133    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    1.0134    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -0.6794    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.1071   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -1.5002   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -0.8731   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -1.2920   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.5847   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    1.1500    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    0.2844    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235   -0.3536   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    1.4326   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    3.9626   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    2.8039   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 10  4  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 24 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Dihydroxy-3-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoate	Generator

Chemical Formula

C₂₂H₃₀O₄

Average Molecular Weight

358.478

Monoisotopic Molecular Weight

358.214409446

IUPAC Name

2,4-dihydroxy-3-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoic acid

Traditional Name

2,4-dihydroxy-3-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1C(O)=O

InChI Identifier

InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)

InChI Key

WVOLTBSCXRRQFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Aromatic monoterpenoid
Hydroxybenzoic acid
P-menthane monoterpenoid
Salicylic acid
Salicylic acid or derivatives
Monoterpenoid
Monocyclic monoterpenoid
Benzoic acid
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.55	ALOGPS
logP	6.63	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.79 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.063	30932474
DeepCCS	[M-H]-	196.05	30932474
DeepCCS	[M-2H]-	231.588	30932474
DeepCCS	[M+Na]+	207.878	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	187.1	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cannabidiolic acid	CCCCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1C(O)=O	3947.5	Standard polar	33892256
Cannabidiolic acid	CCCCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1C(O)=O	2600.5	Standard non polar	33892256
Cannabidiolic acid	CCCCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1C(O)=O	2854.6	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 - Cannabidiolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-2059000000-fc7874224620d7c9e5db	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidiolic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidiolic acid 10V, Positive-QTOF	splash10-0aos-2029000000-d9faa66e0d6a42f90882	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidiolic acid 20V, Positive-QTOF	splash10-000m-4295000000-4f41954bb5d8a7aaf19e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidiolic acid 40V, Positive-QTOF	splash10-0006-9530000000-266ba054486dc74da95c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidiolic acid 10V, Negative-QTOF	splash10-0a4r-0009000000-9f1c21eb4bdeecf91c9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidiolic acid 20V, Negative-QTOF	splash10-0a4i-0309000000-6a3d96684f6bcafaf374	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidiolic acid 40V, Negative-QTOF	splash10-0a4l-1691000000-9494aef558f4491efdc8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3684196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4486399

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cannabidiolic acid (HMDB0249587)

MOL for HMDB0249587 (Cannabidiolic acid)

3D MOL for HMDB0249587 (Cannabidiolic acid)

3D SDF for HMDB0249587 (Cannabidiolic acid)

3D-SDF for HMDB0249587 (Cannabidiolic acid)

PDB for HMDB0249587 (Cannabidiolic acid)

3D PDB for HMDB0249587 (Cannabidiolic acid)

SMILES for HMDB0249587 (Cannabidiolic acid)

INCHI for HMDB0249587 (Cannabidiolic acid)

Structure for HMDB0249587 (Cannabidiolic acid)

3D Structure for HMDB0249587 (Cannabidiolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra