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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:06:46 UTC

Update Date

2021-09-14 14:58:04 UTC

HMDB ID

HMDB0060911

Secondary Accession Numbers

HMDB60911

Metabolite Identification

Common Name

8-beta-Hydroxy-delta-9-THC

Description

8-beta-Hydroxy-delta-9-THC, also known as 8-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. 8-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

HMDB0060911
     RDKit          3D
8-beta-Hydroxy-delta-9-THC
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.4863    1.3905   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    1.8482   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    0.9970    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -0.4402   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -1.3264    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -1.0086    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -0.0935    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.1830    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    1.1097    2.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.4471    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -1.3631    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -1.6359   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.0077   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.6457   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -2.9155   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -0.6609   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -1.2019    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -0.7915    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    0.5894   -0.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5494    1.0764    0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.5777    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    3.0134   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.2302    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.1417    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.7803   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    2.3131   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    0.8277    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    2.8958   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    1.6350   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    1.2376    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    1.1209    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.5947   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -0.7328   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -2.3848    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -1.3173    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.4052    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    1.5635    3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -2.3586   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -3.8163   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -3.1190   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -2.8473   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -1.1241   -2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.2903   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.5925   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -2.1144    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -1.4840   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -0.8660    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542    0.6338   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.5129    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    3.0941   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    3.2744    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    3.6726    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.9950    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -0.2363    2.1032 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  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 12  6  1  0
 24 17  1  0
 24 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
 18 47  1  0
 19 48  1  6
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
M  END


  Mrv0541 07091309062D          

 24 26  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    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
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  1  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060911

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC(O)=C2C3C=C(C)[C@H](O)CC3C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15?,16?,17-/m1/s1

> <INCHI_KEY>
INKUWBOHCFHXTJ-OFLPRAFFSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.494861506533695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.713346040333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.609099364227365

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342394411122582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9698041104211788

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
98.24899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060911
     RDKit          3D
8-beta-Hydroxy-delta-9-THC
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.4863    1.3905   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    1.8482   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    0.9970    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -0.4402   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -1.3264    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -1.0086    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -0.0935    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.1830    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    1.1097    2.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.4471    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -1.3631    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -1.6359   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.0077   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.6457   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -2.9155   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -0.6609   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -1.2019    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -0.7915    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    0.5894   -0.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5494    1.0764    0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.5777    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    3.0134   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.2302    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.1417    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.7803   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    2.3131   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    0.8277    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    2.8958   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    1.6350   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    1.2376    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    1.1209    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.5947   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -0.7328   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -2.3848    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -1.3173    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.4052    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    1.5635    3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6768   -1.1241   -2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2917   -0.5925   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -2.1144    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -1.4840   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -0.8660    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542    0.6338   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.5129    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    3.0941   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    3.2744    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    3.6726    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.9950    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -0.2363    2.1032 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  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 12  6  1  0
 24 17  1  0
 24 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
 18 47  1  0
 19 48  1  6
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.992  15.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.012  15.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  13.090   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   14   18                                                       
CONECT   11   14   19                                                       
CONECT   12   16   17                                                       
CONECT   13    2    9   17                                                  
CONECT   14    8   10   11                                                  
CONECT   15    9   16   20                                                  
CONECT   16   12   15   21                                                  
CONECT   17   12   13   22                                                  
CONECT   18   10   20   23                                                  
CONECT   19   11   20   24                                                  
CONECT   20   15   18   19                                                  
CONECT   21    3    4   16   24                                             
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0060911
HETATM    1  C1  UNL     1       6.486   1.390  -0.795  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.043   1.848  -0.815  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.301   0.997   0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.454  -0.440  -0.245  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.743  -1.326   0.725  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.287  -1.009   0.812  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.789  -0.093   1.713  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.433   0.183   1.773  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.033   1.110   2.692  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.473  -0.447   0.931  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.016  -1.363   0.028  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.372  -1.636  -0.028  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.845  -2.008  -0.821  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.202  -1.646  -1.003  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.919  -2.916  -1.433  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.256  -0.661  -2.116  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.743  -1.202   0.307  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.173  -0.792   0.337  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.460   0.589  -0.120  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.549   1.076   0.651  1.00  0.00           O  
HETATM   21  C18 UNL     1      -3.379   1.578   0.100  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.672   3.013  -0.301  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.234   1.230   0.612  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.932  -0.142   1.005  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.678   0.780  -1.707  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.111   2.313  -0.815  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.754   0.828   0.103  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.941   2.896  -0.509  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.588   1.635  -1.813  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.221   1.238   0.220  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.792   1.121   1.178  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.973  -0.595  -1.243  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.499  -0.733  -0.361  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.883  -2.385   0.359  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.205  -1.317   1.736  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.485   0.405   2.375  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.632   1.563   3.300  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.795  -2.359  -0.735  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.276  -3.816  -1.356  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.824  -3.119  -0.855  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.224  -2.847  -2.512  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.677  -1.124  -2.972  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.765   0.290  -1.925  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.292  -0.593  -2.501  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.672  -2.114   0.978  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.851  -1.484  -0.201  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.495  -0.866   1.418  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.854   0.634  -1.166  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.670   0.513   1.468  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.864   3.094  -1.372  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.606   3.274   0.238  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.865   3.673   0.065  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.474   1.995   0.753  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.200  -0.236   2.103  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   24
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   24   45
CONECT   18   19   46   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   23   23
CONECT   22   50   51   52
CONECT   23   24   53
CONECT   24   54
END

HMDB0060911
     RDKit          3D
8-beta-Hydroxy-delta-9-THC
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.4863    1.3905   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    1.8482   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    0.9970    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -0.4402   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -1.3264    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -1.0086    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -0.0935    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.1830    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    1.1097    2.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.4471    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -1.3631    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -1.6359   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.0077   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.6457   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -2.9155   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -0.6609   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -1.2019    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -0.7915    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    0.5894   -0.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5494    1.0764    0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.5777    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    3.0134   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.2302    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.1417    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.7803   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    2.3131   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    0.8277    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    2.8958   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    1.6350   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    1.2376    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    1.1209    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.5947   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -0.7328   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -2.3848    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -1.3173    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.4052    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    1.5635    3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -2.3586   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -3.8163   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -3.1190   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -2.8473   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -1.1241   -2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.2903   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.5925   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -2.1144    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -1.4840   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -0.8660    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542    0.6338   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.5129    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    3.0941   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    3.2744    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    3.6726    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.9950    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -0.2363    2.1032 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  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 12  6  1  0
 24 17  1  0
 24 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
 18 47  1  0
 19 48  1  6
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₃₀O₃

Average Molecular Weight

330.4611

Monoisotopic Molecular Weight

330.219494826

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=C2C3C=C(C)[C@H](O)CC3C(C)(C)OC2=C1

InChI Identifier

InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15?,16?,17-/m1/s1

InChI Key

INKUWBOHCFHXTJ-OFLPRAFFSA-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060911)

Organ

Kidney (HMDB: HMDB0060911)
Liver (HMDB: HMDB0060911)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060911)

Cellular substructure

Cytoplasm (HMDB: HMDB0060911)
Membrane (HMDB: HMDB0060911)

Source

Endogenous

Endogenous (HMDB: HMDB0060911)

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	0.016 g/L	ALOGPS
logP	5.6	ALOGPS
logP	4.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	-3	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	98.25 m³·mol⁻¹	ChemAxon
Polarizability	39.49 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]+	183.641	31661259
DarkChem	[M-H]-	180.608	31661259
DeepCCS	[M+H]+	196.702	30932474
DeepCCS	[M-H]-	194.323	30932474
DeepCCS	[M-2H]-	228.636	30932474
DeepCCS	[M+Na]+	203.962	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	190.4	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.43 minutes	32390414
Predicted by Siyang on May 30, 2022	18.0358 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2817.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	453.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	204.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	978.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	931.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1576.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	622.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1758.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	563.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	482.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	310.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	366.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-beta-Hydroxy-delta-9-THC	CCCCCC1=CC(O)=C2C3C=C(C)[C@H](O)CC3C(C)(C)OC2=C1	3774.1	Standard polar	33892256
8-beta-Hydroxy-delta-9-THC	CCCCCC1=CC(O)=C2C3C=C(C)[C@H](O)CC3C(C)(C)OC2=C1	2655.3	Standard non polar	33892256
8-beta-Hydroxy-delta-9-THC	CCCCCC1=CC(O)=C2C3C=C(C)[C@H](O)CC3C(C)(C)OC2=C1	2758.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-beta-Hydroxy-delta-9-THC,1TMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C=C(C)[C@H](O)CC1C(C)(C)O2	2579.0	Semi standard non polar	33892256
8-beta-Hydroxy-delta-9-THC,1TMS,isomer #2	CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1C[C@@H](O[Si](C)(C)C)C(C)=CC21	2554.5	Semi standard non polar	33892256
8-beta-Hydroxy-delta-9-THC,2TMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C=C(C)[C@H](O[Si](C)(C)C)CC1C(C)(C)O2	2545.2	Semi standard non polar	33892256
8-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@H](O)CC1C(C)(C)O2	2812.5	Semi standard non polar	33892256
8-beta-Hydroxy-delta-9-THC,1TBDMS,isomer #2	CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)=CC21	2804.1	Semi standard non polar	33892256
8-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@H](O[Si](C)(C)C(C)(C)C)CC1C(C)(C)O2	2959.8	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 - 8-beta-Hydroxy-delta-9-THC GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cdr-4093000000-a3b792e1f04addf26c32	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-beta-Hydroxy-delta-9-THC GC-MS (2 TMS) - 70eV, Positive	splash10-0bt9-4102900000-78d2dc924a606145c303	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-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 - 8-beta-Hydroxy-delta-9-THC 10V, Positive-QTOF	splash10-03e9-0219000000-7665e6ca5201e520486d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-beta-Hydroxy-delta-9-THC 20V, Positive-QTOF	splash10-07p0-3492000000-e11c3ff2c50c992b26bc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-beta-Hydroxy-delta-9-THC 40V, Positive-QTOF	splash10-0a4i-9230000000-69f737396e0a89fe7ac9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-beta-Hydroxy-delta-9-THC 10V, Negative-QTOF	splash10-004i-0009000000-a020ac78538a088e4d09	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-beta-Hydroxy-delta-9-THC 20V, Negative-QTOF	splash10-004i-0209000000-89a804768d78210eeeae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-beta-Hydroxy-delta-9-THC 40V, Negative-QTOF	splash10-03di-1931000000-050359814f3ef20cb18d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-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 - 8-beta-Hydroxy-delta-9-THC 20V, Negative-QTOF	splash10-004i-0009000000-b83d615a2f275da882f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-beta-Hydroxy-delta-9-THC 40V, Negative-QTOF	splash10-009l-0192000000-818b8aab60acb93eac83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-beta-Hydroxy-delta-9-THC 10V, Positive-QTOF	splash10-001i-0009000000-336498e38ae80018d3cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-beta-Hydroxy-delta-9-THC 20V, Positive-QTOF	splash10-001i-0239000000-eaaa6f4f4a7ada45add0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-beta-Hydroxy-delta-9-THC 40V, Positive-QTOF	splash10-02vl-3911000000-02481dae5df4d67b35c1	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

38041

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 8-beta-Hydroxy-delta-9-THC (HMDB0060911)

MOL for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

3D MOL for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

3D SDF for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

3D-SDF for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

PDB for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

3D PDB for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

SMILES for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

INCHI for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

Structure for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

3D Structure for HMDB0060911 (8-beta-Hydroxy-delta-9-THC)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra