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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:08:42 UTC

Update Date

2021-09-26 23:02:44 UTC

HMDB ID

HMDB0250983

Secondary Accession Numbers

None

Metabolite Identification

Common Name

delta9-Tetrahydrocannabinol hemisuccinate

Description

4-oxo-4-({6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-yl}oxy)butanoic acid 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 very few articles have been published on 4-oxo-4-({6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-yl}oxy)butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Delta9-tetrahydrocannabinol hemisuccinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically delta9-Tetrahydrocannabinol hemisuccinate 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


  Mrv1652309112110092D          

 30 32  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -2.8579    1.6500    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
   -2.1434    0.4125    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
   -2.8579   -0.8250    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
   -2.1434   -2.0625    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
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -2.0913    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
   -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
   -0.7145   -1.2375    0.0000 O   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
    0.0000   -0.0000    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
    1.4289   -0.8250    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   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0250983
     RDKit          3D
delta9-Tetrahydrocannabinol hemisuccinate
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.6629   -1.7745   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.8930   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -0.5611   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    0.4646   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    0.2016    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.0150    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    1.1432    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    1.0749    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    2.2137    0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    2.9575   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    2.5770   -1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    4.1772    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    4.8107   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    6.0027   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    6.7056   -2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    6.3792    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -0.1464    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -1.3074    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -1.1953    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -2.4859    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -2.7731    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -3.7006    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -3.5508    2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -1.5340    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -1.6964    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.5680    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -0.4554   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -0.4851   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.3216   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -0.3086    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -2.7637   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154   -1.0712   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -1.3877    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -2.4971   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.4937   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -0.2175   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -0.6889   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    0.6513   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.4586   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -0.6300    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    1.0923    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.1393    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    3.8687    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    4.9003    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    4.0604   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    5.1347   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    7.0815    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -2.0958    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -4.3634    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -3.2120   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -4.4159   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.9955    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -4.5940    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -3.5348    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -1.3117    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.7259    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -2.6362    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    0.4023    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -0.8502    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487   -1.1909   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    0.5029   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -0.9272   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -0.2329   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.5785    1.1084 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 19  6  1  0
 30 24  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
M  END


  Mrv1652309112110092D          

 30 32  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -2.8579    1.6500    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
   -2.1434    0.4125    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
   -2.8579   -0.8250    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
   -2.1434   -2.0625    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
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -2.0913    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
   -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
   -0.7145   -1.2375    0.0000 O   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
    0.0000   -0.0000    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
    1.4289   -0.8250    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   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250983

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(OC(=O)CCC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O5/c1-5-6-7-8-17-14-20(29-23(28)12-11-22(26)27)24-18-13-16(2)9-10-19(18)25(3,4)30-21(24)15-17/h13-15,18-19H,5-12H2,1-4H3,(H,26,27)

> <INCHI_KEY>
YVOODUUYDJKFDY-UHFFFAOYSA-N

> <FORMULA>
C25H34O5

> <MOLECULAR_WEIGHT>
414.542

> <EXACT_MASS>
414.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92740590571683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxo-4-({6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-yl}oxy)butanoic acid

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
5.679846150333333

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.65830055380466

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892471710527962

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
116.77829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxo-4-({6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromen-1-yl}oxy)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250983
     RDKit          3D
delta9-Tetrahydrocannabinol hemisuccinate
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.6629   -1.7745   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.8930   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -0.5611   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    0.4646   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    0.2016    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.0150    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    1.1432    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    1.0749    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    2.2137    0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    2.9575   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    2.5770   -1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    4.1772    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    4.8107   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    6.0027   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    6.7056   -2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    6.3792    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -0.1464    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -1.3074    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -1.1953    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -2.4859    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -2.7731    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -3.7006    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -3.5508    2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -1.5340    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -1.6964    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.5680    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -0.4554   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -0.4851   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.3216   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -0.3086    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -2.7637   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154   -1.0712   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -1.3877    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -2.4971   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.4937   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -0.2175   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -0.6889   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    0.6513   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.4586   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -0.6300    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    1.0923    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.1393    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    3.8687    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    4.9003    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    4.0604   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    5.1347   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    7.0815    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -2.0958    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -4.3634    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -3.2120   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -4.4159   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.9955    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -4.5940    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -3.5348    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -1.3117    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.7259    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -2.6362    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    0.4023    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -0.8502    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487   -1.1909   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    0.5029   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -0.9272   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -0.2329   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.5785    1.1084 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 19  6  1  0
 30 24  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.484  -5.156   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.207  -3.904   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -3.850   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   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16    8                                                       
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21    6                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0250983
HETATM    1  C1  UNL     1       6.663  -1.774  -0.842  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.164  -1.893  -1.120  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.569  -0.561  -1.435  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.684   0.465  -0.383  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.049   0.202   0.930  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.578   0.015   0.848  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.794   1.143   0.945  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.421   1.075   0.884  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.382   2.214   0.982  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.771   2.957  -0.123  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.377   2.577  -1.246  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.639   4.177   0.051  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.928   4.811  -1.271  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.785   6.003  -1.025  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.160   6.706  -2.009  1.00  0.00           O  
HETATM   16  O4  UNL     1      -3.193   6.379   0.244  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.167  -0.146   0.722  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.591  -1.307   0.620  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.960  -1.195   0.686  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.091  -2.486   0.460  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.341  -2.773   1.047  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.075  -3.701   0.112  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.078  -3.551   2.324  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.131  -1.534   1.385  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.599  -1.696   1.157  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.218  -0.568   0.359  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.448  -0.455  -0.911  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.074  -0.485  -2.260  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.122  -0.322  -0.781  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.636  -0.309   0.646  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.160  -2.764  -0.917  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.115  -1.071  -1.566  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.861  -1.388   0.170  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.111  -2.497  -2.076  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.655  -2.494  -0.369  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.008  -0.217  -2.395  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.471  -0.689  -1.666  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.786   0.651  -0.215  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.310   1.459  -0.744  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.521  -0.630   1.503  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.221   1.092   1.571  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.246   2.139   1.076  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.518   3.869   0.620  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.998   4.900   0.634  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.450   4.060  -1.899  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.975   5.135  -1.720  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.670   7.081   0.778  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.532  -2.096   0.609  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.791  -4.363   0.662  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.506  -3.212  -0.760  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.296  -4.416  -0.286  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.347  -2.996   2.922  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.789  -4.594   2.120  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.044  -3.535   2.899  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.983  -1.312   2.475  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.171  -1.726   2.128  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.876  -2.636   0.637  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.194   0.402   0.922  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.275  -0.850   0.180  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.949  -1.191  -2.171  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.446   0.503  -2.582  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.405  -0.927  -3.023  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.476  -0.233  -1.625  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.095   0.579   1.108  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    7   19
CONECT    7    8   42
CONECT    8    9   17   17
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   15   16
CONECT   16   47
CONECT   17   18   30
CONECT   18   19   19   20
CONECT   19   48
CONECT   20   21
CONECT   21   22   23   24
CONECT   22   49   50   51
CONECT   23   52   53   54
CONECT   24   25   30   55
CONECT   25   26   56   57
CONECT   26   27   58   59
CONECT   27   28   29   29
CONECT   28   60   61   62
CONECT   29   30   63
CONECT   30   64
END

HMDB0250983
     RDKit          3D
delta9-Tetrahydrocannabinol hemisuccinate
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.6629   -1.7745   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2211    1.0923    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.1393    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5318   -2.0958    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0947    0.5785    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-oxo-4-({6,6,9-trimethyl-3-pentyl-6H,6ah,7H,8H,10ah-benzo[c]isochromen-1-yl}oxy)butanoate	Generator
delta9-Tetrahydrocannabinol hemisuccinic acid	Generator
Δ9-tetrahydrocannabinol hemisuccinate	Generator
Δ9-tetrahydrocannabinol hemisuccinic acid	Generator

Chemical Formula

C₂₅H₃₄O₅

Average Molecular Weight

414.542

Monoisotopic Molecular Weight

414.240624195

IUPAC Name

4-oxo-4-({6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-yl}oxy)butanoic acid

Traditional Name

4-oxo-4-({6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromen-1-yl}oxy)butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(OC(=O)CCC(O)=O)=C1

InChI Identifier

InChI=1S/C25H34O5/c1-5-6-7-8-17-14-20(29-23(28)12-11-22(26)27)24-18-13-16(2)9-10-19(18)25(3,4)30-21(24)15-17/h13-15,18-19H,5-12H2,1-4H3,(H,26,27)

InChI Key

YVOODUUYDJKFDY-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
Phenol ester
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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)

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	5.41	ALOGPS
logP	5.68	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.78 m³·mol⁻¹	ChemAxon
Polarizability	47.93 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	215.929	30932474
DeepCCS	[M-H]-	213.571	30932474
DeepCCS	[M-2H]-	247.465	30932474
DeepCCS	[M+Na]+	222.694	30932474
AllCCS	[M+H]+	203.3	32859911
AllCCS	[M+H-H2O]+	201.3	32859911
AllCCS	[M+NH4]+	205.3	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
delta9-Tetrahydrocannabinol hemisuccinate	CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(OC(=O)CCC(O)=O)=C1	3972.7	Standard polar	33892256
delta9-Tetrahydrocannabinol hemisuccinate	CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(OC(=O)CCC(O)=O)=C1	3018.5	Standard non polar	33892256
delta9-Tetrahydrocannabinol hemisuccinate	CCCCCC1=CC2=C(C3C=C(C)CCC3C(C)(C)O2)C(OC(=O)CCC(O)=O)=C1	3073.9	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 - delta9-Tetrahydrocannabinol hemisuccinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-6119000000-9b34054899e95fd92da2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta9-Tetrahydrocannabinol hemisuccinate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta9-Tetrahydrocannabinol hemisuccinate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta9-Tetrahydrocannabinol hemisuccinate GC-MS (TBDMS_1_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 - delta9-Tetrahydrocannabinol hemisuccinate 10V, Positive-QTOF	splash10-014i-0019800000-605f493975260bb02de0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta9-Tetrahydrocannabinol hemisuccinate 20V, Positive-QTOF	splash10-02t9-2039200000-8c71fe8979c3347d011b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta9-Tetrahydrocannabinol hemisuccinate 40V, Positive-QTOF	splash10-007d-7790000000-0b67ea2c2124945c1b69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta9-Tetrahydrocannabinol hemisuccinate 10V, Negative-QTOF	splash10-03di-5009300000-d1a75122059ff5ea794e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta9-Tetrahydrocannabinol hemisuccinate 20V, Negative-QTOF	splash10-03di-3029000000-8e76ec75e6de4ad54677	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta9-Tetrahydrocannabinol hemisuccinate 40V, Negative-QTOF	splash10-0a4l-4091100000-63f519afdae5b212350b	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

8020410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9844696

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 delta9-Tetrahydrocannabinol hemisuccinate (HMDB0250983)

MOL for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

3D MOL for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

3D SDF for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

3D-SDF for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

PDB for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

3D PDB for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

SMILES for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

INCHI for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

Structure for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

3D Structure for HMDB0250983 (delta9-Tetrahydrocannabinol hemisuccinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra