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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:06:36 UTC

Update Date

2021-09-14 14:58:05 UTC

HMDB ID

HMDB0060908

Secondary Accession Numbers

HMDB60908

Metabolite Identification

Common Name

7-beta-Hydroxy-delta-9-THC

Description

7-beta-Hydroxy-delta-9-THC, also known as 7-β-hydroxy-δ-9-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. 7-beta-Hydroxy-delta-9-THC is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0060909
     RDKit          3D
7-alpha-Hydroxy-delta-9-THC
 54 56  0  0  0  0  0  0  0  0999 V2000
    4.9025   -0.3742    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -1.3528    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.1762   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143    0.2232   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    0.5333   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.3650   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.8380   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.9832   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -2.2130   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.0533   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.2758   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    1.3931   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    2.3778   -0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    2.2232    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    2.6384   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    3.1685    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.7918    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.0009   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.3305   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -1.8594    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -3.2177    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -1.0649    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.4141    1.5505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5059    0.5386    0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -0.6913    2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -0.4446    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    0.6561    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -1.2393    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -2.3750    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -1.8584   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -1.3767   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.9975   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    0.3409   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -0.1838   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    1.5355   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -1.6868   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -2.9891   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    2.3440   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    3.6957   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    2.0224   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    2.6613   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    2.7180    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    4.0932    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    3.4577    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.5151    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    0.6063   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.9341   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -4.0064    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -3.4485   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783   -3.2350    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -1.4229    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.1254    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.9597    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724   -0.1714    0.3141 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
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 12  6  1  0
 23 17  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  1
 24 54  1  0
M  END


  Mrv0541 07091309062D          

 24 26  0  0  0  0            999 V2000
    2.8579   -1.6500    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
    8.3895   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289   -5.1695    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
    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
    9.2881   -2.8875    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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    6.4302   -2.0625    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
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  1  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
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    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
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  1  6  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060908

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC(O)=C2C3C=C(C)C[C@H](O)C3C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-15-9-13(2)10-17(23)20(15)21(3,4)24-18(19)12-14/h9,11-12,15,17,20,22-23H,5-8,10H2,1-4H3/t15?,17-,20?/m0/s1

> <INCHI_KEY>
DJCKLUPKZRLTPE-CMVHYPBASA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.369649569122245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-1,7-diol

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.5989953073333325

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.762216971526907

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.341375670437657

> <JCHEM_PKA_STRONGEST_BASIC>
-2.902888395445924

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
98.30419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromene-1,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060909
     RDKit          3D
7-alpha-Hydroxy-delta-9-THC
 54 56  0  0  0  0  0  0  0  0999 V2000
    4.9025   -0.3742    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -1.3528    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.1762   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143    0.2232   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    0.5333   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.3650   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.8380   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.9832   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -2.2130   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.0533   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.2758   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    1.3931   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    2.3778   -0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    2.2232    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    2.6384   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    3.1685    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.7918    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.0009   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.3305   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -1.8594    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -3.2177    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -1.0649    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.4141    1.5505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5059    0.5386    0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -0.6913    2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -0.4446    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    0.6561    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -1.2393    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -2.3750    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -1.8584   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -1.3767   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.9975   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    0.3409   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6800    1.5355   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -1.6868   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -2.9891   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    2.3440   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    3.6957   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5872    4.0932    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    3.4577    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.5151    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    0.6063   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.9341   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -4.0064    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -3.4485   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783   -3.2350    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -1.4229    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.1254    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.9597    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724   -0.1714    0.3141 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
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 12  6  1  0
 23 17  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  1
 24 54  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.660  -9.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.681  -9.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671  -8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   13                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   14                                                       
CONECT    9   13   15                                                       
CONECT   10   13   17                                                       
CONECT   11   14   16                                                       
CONECT   12   14   18                                                       
CONECT   13    2    9   10                                                  
CONECT   14    8   11   12                                                  
CONECT   15    9   19   20                                                  
CONECT   16   11   19   22                                                  
CONECT   17   10   20   23                                                  
CONECT   18   12   19   24                                                  
CONECT   19   15   16   18                                                  
CONECT   20   15   17   21                                                  
CONECT   21    3    4   20   24                                             
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0060908
HETATM    1  C1  UNL     1       6.536   0.543  -1.441  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.058   0.812  -1.657  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.233   0.375  -0.445  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.440  -1.124  -0.227  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.621  -1.538   0.969  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.173  -1.272   0.768  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.341  -2.230   0.196  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.003  -2.004   0.002  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.752  -3.022  -0.576  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.566  -0.797   0.377  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.212   0.173   0.942  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.580  -0.083   1.129  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.333   1.386   1.324  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.724   1.524   1.449  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.142   1.027   2.808  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.020   3.011   1.405  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.468   0.834   0.334  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.987  -0.602   0.155  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.454  -0.969  -1.203  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.704  -0.677  -1.503  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.247  -1.025  -2.879  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.611  -0.022  -0.523  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.939   0.801   0.527  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.522   2.072   0.500  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.147   1.452  -1.693  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.890  -0.329  -2.040  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.666   0.328  -0.376  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.706   0.331  -2.572  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.886   1.910  -1.765  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.192   0.599  -0.680  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.585   0.970   0.430  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.501  -1.314   0.027  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.165  -1.639  -1.144  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.992  -0.987   1.857  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.730  -2.612   1.185  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.804  -3.165  -0.089  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.351  -3.905  -0.853  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.187   0.692   1.577  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.277   1.160   3.493  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.966   1.639   3.249  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.388  -0.056   2.793  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.022   3.232   1.865  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.221   3.523   2.007  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.006   3.415   0.372  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.230   1.360  -0.614  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.553  -1.182   0.943  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.821  -1.442  -1.908  1.00  0.00           H  
HETATM   48  H24 UNL     1      -5.326  -1.177  -2.787  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.090  -0.141  -3.545  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.685  -1.878  -3.273  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.236  -0.844  -0.069  1.00  0.00           H  
HETATM   52  H28 UNL     1      -5.365   0.571  -1.110  1.00  0.00           H  
HETATM   53  H29 UNL     1      -4.167   0.316   1.528  1.00  0.00           H  
HETATM   54  H30 UNL     1      -5.469   1.974   0.836  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    7   12
CONECT    7    8   36
CONECT    8    9   10   10
CONECT    9   37
CONECT   10   11   18
CONECT   11   12   12   13
CONECT   12   38
CONECT   13   14
CONECT   14   15   16   17
CONECT   15   39   40   41
CONECT   16   42   43   44
CONECT   17   18   23   45
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   21   22
CONECT   21   48   49   50
CONECT   22   23   51   52
CONECT   23   24   53
CONECT   24   54
END

HMDB0060909
     RDKit          3D
7-alpha-Hydroxy-delta-9-THC
 54 56  0  0  0  0  0  0  0  0999 V2000
    4.9025   -0.3742    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -1.3528    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.1762   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143    0.2232   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    0.5333   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.3650   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.8380   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.9832   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -2.2130   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.0533   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.2758   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    1.3931   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    2.3778   -0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    2.2232    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    2.6384   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    3.1685    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.7918    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.0009   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.3305   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -1.8594    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -3.2177    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -1.0649    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.4141    1.5505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5059    0.5386    0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -0.6913    2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -0.4446    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    0.6561    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -1.2393    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -2.3750    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -1.8584   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -1.3767   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.9975   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    0.3409   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -0.1838   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    1.5355   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -1.6868   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -2.9891   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    2.3440   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    3.6957   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    2.0224   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    2.6613   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    2.7180    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    4.0932    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    3.4577    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.5151    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    0.6063   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.9341   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -4.0064    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -3.4485   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783   -3.2350    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -1.4229    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.1254    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.9597    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724   -0.1714    0.3141 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
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 12  6  1  0
 23 17  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  1
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-b-Hydroxy-delta-9-THC	Generator
7-Β-hydroxy-δ-9-THC	Generator

Chemical Formula

C₂₁H₃₀O₃

Average Molecular Weight

330.4611

Monoisotopic Molecular Weight

330.219494826

IUPAC Name

(7S)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-1,7-diol

Traditional Name

(7S)-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromene-1,7-diol

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=C2C3C=C(C)C[C@H](O)C3C(C)(C)OC2=C1

InChI Identifier

InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-15-9-13(2)10-17(23)20(15)21(3,4)24-18(19)12-14/h9,11-12,15,17,20,22-23H,5-8,10H2,1-4H3/t15?,17-,20?/m0/s1

InChI Key

DJCKLUPKZRLTPE-CMVHYPBASA-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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Secondary alcohol
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060908)
Liver (HMDB: HMDB0060908)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060908)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060908)

Cellular substructure

Cytoplasm (HMDB: HMDB0060908)
Membrane (HMDB: HMDB0060908)

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
Water Solubility	0.018 g/L	ALOGPS
logP	5.32	ALOGPS
logP	4.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.3 m³·mol⁻¹	ChemAxon
Polarizability	39.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.565	31661259
DarkChem	[M-H]-	181.562	31661259
DeepCCS	[M+H]+	198.218	30932474
DeepCCS	[M-H]-	195.79	30932474
DeepCCS	[M-2H]-	230.16	30932474
DeepCCS	[M+Na]+	205.858	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-beta-Hydroxy-delta-9-THC	CCCCCC1=CC(O)=C2C3C=C(C)C[C@H](O)C3C(C)(C)OC2=C1	3735.5	Standard polar	33892256
7-beta-Hydroxy-delta-9-THC	CCCCCC1=CC(O)=C2C3C=C(C)C[C@H](O)C3C(C)(C)OC2=C1	2594.6	Standard non polar	33892256
7-beta-Hydroxy-delta-9-THC	CCCCCC1=CC(O)=C2C3C=C(C)C[C@H](O)C3C(C)(C)OC2=C1	2746.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-beta-Hydroxy-delta-9-THC,1TMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C=C(C)C[C@H](O)C1C(C)(C)O2	2519.4	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,1TMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C=C(C)C[C@H](O)C1C(C)(C)O2	2519.4	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,1TMS,isomer #2	CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1C2C=C(C)C[C@@H]1O[Si](C)(C)C	2484.4	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,1TMS,isomer #2	CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1C2C=C(C)C[C@@H]1O[Si](C)(C)C	2484.4	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,2TMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C=C(C)C[C@H](O[Si](C)(C)C)C1C(C)(C)O2	2513.1	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,2TMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C=C(C)C[C@H](O[Si](C)(C)C)C1C(C)(C)O2	2513.1	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,1TBDMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C=C(C)C[C@H](O)C1C(C)(C)O2	2755.7	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,1TBDMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C=C(C)C[C@H](O)C1C(C)(C)O2	2755.7	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,1TBDMS,isomer #2	CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1C2C=C(C)C[C@@H]1O[Si](C)(C)C(C)(C)C	2734.1	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,1TBDMS,isomer #2	CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1C2C=C(C)C[C@@H]1O[Si](C)(C)C(C)(C)C	2734.1	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,2TBDMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C=C(C)C[C@H](O[Si](C)(C)C(C)(C)C)C1C(C)(C)O2	2893.1	Semi standard non polar	33892256
7-beta-Hydroxy-delta-9-THC,2TBDMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C=C(C)C[C@H](O[Si](C)(C)C(C)(C)C)C1C(C)(C)O2	2893.1	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 - 7-beta-Hydroxy-delta-9-THC GC-MS (Non-derivatized) - 70eV, Positive	splash10-029l-3194000000-bf42d19edda57c4cbb0c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-beta-Hydroxy-delta-9-THC GC-MS (2 TMS) - 70eV, Positive	splash10-0aor-3101900000-22405a35f5ecae154898	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-beta-Hydroxy-delta-9-THC GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-beta-Hydroxy-delta-9-THC GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 10V, Positive-QTOF	splash10-03e9-0219000000-ce1da49f15b4ac58d9e0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 20V, Positive-QTOF	splash10-08n9-4694000000-4cdff6af9d6721315411	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 40V, Positive-QTOF	splash10-066r-9130000000-ee026c5e6ba1f8af6b1f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 10V, Negative-QTOF	splash10-004i-0009000000-a8928c110e3ca246f2a6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 20V, Negative-QTOF	splash10-004i-0209000000-6f62ce1305f717cbfc8a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 40V, Negative-QTOF	splash10-08i0-0921000000-93214a0eae90b1634d8d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 10V, Positive-QTOF	splash10-001i-0009000000-083b3841363e558e088b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 20V, Positive-QTOF	splash10-001i-0139000000-1d8b1ee4f663bc130acb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 40V, Positive-QTOF	splash10-06tu-5794000000-f0ef8f4075565ca05738	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 10V, Negative-QTOF	splash10-004i-0009000000-3acdbd949ad93c49c37e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 20V, Negative-QTOF	splash10-004i-0009000000-3acdbd949ad93c49c37e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-beta-Hydroxy-delta-9-THC 40V, Negative-QTOF	splash10-059i-0291000000-8ee145e6a07a06860226	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769990

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

Not Available

Showing metabocard for 7-beta-Hydroxy-delta-9-THC (HMDB0060908)

MOL for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

3D MOL for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

3D SDF for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

3D-SDF for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

PDB for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

3D PDB for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

SMILES for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

INCHI for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

Structure for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

3D Structure for HMDB0060908 (7-beta-Hydroxy-delta-9-THC)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra