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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:35:18 UTC

Update Date

2021-09-26 22:57:21 UTC

HMDB ID

HMDB0247584

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Carboxy-thc

Description

9-Carboxy-thc belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review a significant number of articles have been published on 9-Carboxy-thc. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-carboxy-thc is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Carboxy-thc 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

  Mrv1533004241503062D          

 26 28  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9992   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5295   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END

HMDB0247584
     RDKit          3D
9-Carboxy-thc
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.2692    1.3953    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    1.9028    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.7626    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -0.2578   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.4407   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.1293   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.9536    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.6158    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -0.4386   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -0.6093   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.4466   -3.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.9549   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.1417   -2.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.9984   -3.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -1.4828   -2.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.0928   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -1.3471   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -1.1533   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -2.2748   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    0.2674   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    0.8914    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.8384    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.6564    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.9128    1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    0.4814    2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.4366    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    2.1712    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.9719    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    0.5408    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    2.7451    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    2.2635   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    0.2826    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.0989    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.6342    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.2915   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -1.8363    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -2.2563   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -1.0933    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -0.2150   -3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -1.3177   -3.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.3647   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -2.3344   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -2.5547    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -1.9521   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -3.1634   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.8047   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935    0.3807   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.9298    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    0.3173    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.8759   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    2.6501    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    1.6421    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    2.3367    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    0.5235    3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -0.5091    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    1.3410    2.6631 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 12  6  1  0
 22 16  1  0
 26  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END

  Mrv1533004241503062D          

 26 28  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9992   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5295   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247584

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(O)=C1C(O)=O

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

> <INCHI_KEY>
UCONUSSAWGCZMV-UHFFFAOYSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.3301920838182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
6.251740015333334

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210706279367088

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.886245747514237

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9134948492500214

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
103.98969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247584
     RDKit          3D
9-Carboxy-thc
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.2692    1.3953    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    1.9028    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.7626    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -0.2578   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.4407   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.1293   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.9536    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.6158    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -0.4386   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -0.6093   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.4466   -3.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.9549   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.1417   -2.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.9984   -3.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -1.4828   -2.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.0928   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -1.3471   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -1.1533   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -2.2748   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    0.2674   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    0.8914    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.8384    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.6564    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.9128    1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    0.4814    2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.4366    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    2.1712    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.9719    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    0.5408    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    2.7451    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    2.2635   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    0.2826    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.0989    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.6342    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.2915   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -1.8363    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -2.2563   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -1.0933    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -0.2150   -3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -1.3177   -3.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.3647   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -2.3344   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -2.5547    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -1.9521   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -3.1634   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.8047   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935    0.3807   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.9298    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    0.3173    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.8759   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    2.6501    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    1.6421    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    2.3367    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    0.5235    3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -0.5091    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    1.3410    2.6631 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 12  6  1  0
 22 16  1  0
 26  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.532  -2.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.522  -4.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    8   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    6   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   16                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0247584
HETATM    1  C1  UNL     1       6.269   1.395   1.082  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.874   1.903   0.859  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.879   0.763   0.988  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.264  -0.258  -0.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.360  -1.441  -0.064  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.930  -1.129  -0.326  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.056  -0.954   0.750  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.265  -0.616   0.536  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.780  -0.439  -0.731  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.068  -0.609  -1.799  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.391  -0.447  -3.094  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.419  -0.955  -1.583  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.217  -1.142  -2.759  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.721  -0.998  -3.920  1.00  0.00           O  
HETATM   15  O3  UNL     1       3.539  -1.483  -2.724  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.206  -0.093  -0.884  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.052  -1.347  -0.920  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.358  -1.153  -0.956  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.321  -2.275  -0.994  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.810   0.267  -0.951  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.175   0.891   0.290  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.654   0.838   0.189  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.045   0.656   1.528  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.252   1.913   1.936  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.062   0.481   2.656  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.150  -0.437   1.596  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.967   2.171   1.471  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.696   0.972   0.127  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.263   0.541   1.790  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.594   2.745   1.505  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.821   2.263  -0.205  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.076   0.283   1.974  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.843   1.099   0.899  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.280  -0.634   0.220  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.372   0.292  -1.006  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.400  -1.836   1.011  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.778  -2.256  -0.648  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.452  -1.093   1.744  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.298  -0.215  -3.407  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.200  -1.318  -3.473  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.382   0.365  -1.904  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.616  -2.334  -0.918  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.568  -2.555   0.060  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.260  -1.952  -1.508  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.928  -3.163  -1.514  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.490   0.805  -1.872  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.893   0.381  -0.836  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.550   1.930   0.366  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.575   0.317   1.141  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.378   1.876  -0.178  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.914   2.650   2.435  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.475   1.642   2.681  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.733   2.337   1.066  1.00  0.00           H  
HETATM   54  H28 UNL     1      -2.472   0.524   3.621  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.528  -0.509   2.650  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.758   1.341   2.663  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    7   12
CONECT    7    8   38
CONECT    8    9    9   26
CONECT    9   10   16
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   40
CONECT   16   17   22   41
CONECT   17   18   18   42
CONECT   18   19   20
CONECT   19   43   44   45
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   50
CONECT   23   24   25   26
CONECT   24   51   52   53
CONECT   25   54   55   56
END

HMDB0247584
     RDKit          3D
9-Carboxy-thc
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.2692    1.3953    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    1.9028    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.7626    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -0.2578   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.4407   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.1293   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.9536    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.6158    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -0.4386   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -0.6093   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.4466   -3.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.9549   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.1417   -2.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.9984   -3.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -1.4828   -2.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.0928   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -1.3471   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -1.1533   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -2.2748   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    0.2674   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    0.8914    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.8384    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.6564    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.9128    1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    0.4814    2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.4366    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    2.1712    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.9719    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    0.5408    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    2.7451    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    2.2635   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    0.2826    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.0989    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.6342    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.2915   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -1.8363    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -2.2563   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -1.0933    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -0.2150   -3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -1.3177   -3.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.3647   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -2.3344   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -2.5547    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -1.9521   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -3.1634   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.8047   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935    0.3807   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.9298    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    0.3173    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.8759   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    2.6501    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    1.6421    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    2.3367    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    0.5235    3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -0.5091    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    1.3410    2.6631 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 12  6  1  0
 22 16  1  0
 26  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-6,6,9-trimethyl-3-pentyl-6H,6ah,7H,8H,10ah-benzo[c]isochromene-2-carboxylate	HMDB

Chemical Formula

C₂₂H₃₀O₄

Average Molecular Weight

358.478

Monoisotopic Molecular Weight

358.214409446

IUPAC Name

1-hydroxy-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid

Traditional Name

1-hydroxy-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(O)=C1C(O)=O

InChI Identifier

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

InChI Key

UCONUSSAWGCZMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Hydroxybenzoic acid
Salicylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.13	ALOGPS
logP	6.25	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.99 m³·mol⁻¹	ChemAxon
Polarizability	41.33 Å³	ChemAxon
Number of Rings	3	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]+	203.651	30932474
DeepCCS	[M-H]-	200.227	30932474
DeepCCS	[M-2H]-	236.177	30932474
DeepCCS	[M+Na]+	212.466	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	189.6	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
9-Carboxy-thc	CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(O)=C1C(O)=O	3706.5	Standard polar	33892256
9-Carboxy-thc	CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(O)=C1C(O)=O	2664.6	Standard non polar	33892256
9-Carboxy-thc	CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(O)=C1C(O)=O	2805.6	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 - 9-Carboxy-thc GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5009000000-5c0a75488296c7158058	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Carboxy-thc GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Carboxy-thc GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Carboxy-thc GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Carboxy-thc GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Carboxy-thc GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Carboxy-thc GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Carboxy-thc 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 - 9-Carboxy-thc 10V, Positive-QTOF	splash10-0a4i-0009000000-dd95fd25836c0cf715b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Carboxy-thc 20V, Positive-QTOF	splash10-059l-0097000000-20ec6fb37418a8e32511	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Carboxy-thc 40V, Positive-QTOF	splash10-000m-9463000000-f07fa6023e8013f82887	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Carboxy-thc 10V, Negative-QTOF	splash10-0a4r-0009000000-45a62422cff8357d357a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Carboxy-thc 20V, Negative-QTOF	splash10-0a4i-0009000000-93a6dffb537746524548	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Carboxy-thc 40V, Negative-QTOF	splash10-0a4l-0192000000-5e3abd8bf8ce62adbdd8	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

539427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

620758

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 9-Carboxy-thc (HMDB0247584)

MOL for HMDB0247584 (9-Carboxy-thc)

3D MOL for HMDB0247584 (9-Carboxy-thc)

3D SDF for HMDB0247584 (9-Carboxy-thc)

3D-SDF for HMDB0247584 (9-Carboxy-thc)

PDB for HMDB0247584 (9-Carboxy-thc)

3D PDB for HMDB0247584 (9-Carboxy-thc)

SMILES for HMDB0247584 (9-Carboxy-thc)

INCHI for HMDB0247584 (9-Carboxy-thc)

Structure for HMDB0247584 (9-Carboxy-thc)

3D Structure for HMDB0247584 (9-Carboxy-thc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra