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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:13:39 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062770

Secondary Accession Numbers

HMDB62770

Metabolite Identification

Common Name

11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol

Description

11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol, also known as delta(1)-Tetrahydrocannabinol-7-Oic acid or delta-9-11-Carboxytetrahydrocannabinol, is classified as a member of the 2,2-dimethyl-1-benzopyrans. 2,2-dimethyl-1-benzopyrans are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol is considered to be practically insoluble (in water) and acidic

Structure

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


  Mrv0541 09051308402D          

 25 27  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
    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    4.9499    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    4.9499    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
    6.4302    7.0125    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
    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
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9499    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
    5.0012    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9499    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
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    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
    7.1447    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 13 25  2  0  0  0  0
M  END

HMDB0246966
     RDKit          3D
11-Nor-9-carboxy-delta-9-tetrahydrocannabinol
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.6536   -0.6219    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -1.2311   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -0.1362   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.8877    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.9679    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    1.3938    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.9591   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    0.4286   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -0.0134   -2.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.3239   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.7665    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    1.3009    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    0.6743    2.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -0.3145    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -0.0658    3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.7060    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.0949    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -0.9342    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -1.1736   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.0285   -1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    0.5207   -2.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212    0.0050   -2.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.5815   -3.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.4409   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -0.2570   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -0.4541    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    0.2618   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4117   -1.3996   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.7264    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -1.9647   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -0.6270   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    0.3448   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    1.3202    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    0.3478    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    2.4240   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    2.7812    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    1.0210   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.0490   -3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.6562    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.8814    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -0.8675    3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -0.0623    4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -1.6221    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -2.1328    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.3156    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.9826    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710   -0.5597    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -1.9235    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -1.5122   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -2.0276   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    2.5138   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    1.2595   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -1.3218   -0.6825 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
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 12  6  1  0
 25 17  1  0
 25 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
M  END


  Mrv0541 09051308402D          

 25 27  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
    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    4.9499    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    4.9499    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
    6.4302    7.0125    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
    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
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9499    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
    5.0012    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9499    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
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    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
    7.1447    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 13 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062770

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)

> <INCHI_KEY>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41496591911996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.1358497063333335

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.342581495024502

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.207633759565361

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89330845429897

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
98.45069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-nor-9-Carboxy-THC

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246966
     RDKit          3D
11-Nor-9-carboxy-delta-9-tetrahydrocannabinol
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.6536   -0.6219    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -1.2311   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -0.1362   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.8877    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.9679    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    1.3938    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.9591   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    0.4286   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -0.0134   -2.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.3239   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.7665    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    1.3009    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    0.6743    2.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -0.3145    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -0.0658    3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.7060    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.0949    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -0.9342    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -1.1736   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.0285   -1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    0.5207   -2.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212    0.0050   -2.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.5815   -3.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.4409   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -0.2570   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -0.4541    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    0.2618   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4117   -1.3996   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.7264    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -1.9647   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -0.6270   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    0.3448   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    1.3202    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    0.3478    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    2.4240   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    2.7812    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    1.0210   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.0490   -3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.6562    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.8814    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -0.8675    3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -0.0623    4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -1.6221    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -2.1328    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.3156    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.9826    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710   -0.5597    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -1.9235    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -1.5122   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -2.0276   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    2.5138   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    1.2595   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -1.3218   -0.6825 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
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 12  6  1  0
 25 17  1  0
 25 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
M  END

HEADER    PROTEIN                                 05-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-13         0                                  
HETATM    1  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.992  15.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.012  15.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  10.780   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      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  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      14.671  11.550   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
HETATM   25  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   14                                                       
CONECT    8    9   15                                                       
CONECT    9    8   17                                                       
CONECT   10   15   16                                                       
CONECT   11   14   18                                                       
CONECT   12   14   19                                                       
CONECT   13   15   22   25                                                  
CONECT   14    7   11   12                                                  
CONECT   15    8   10   13                                                  
CONECT   16   10   17   20                                                  
CONECT   17    9   16   21                                                  
CONECT   18   11   20   23                                                  
CONECT   19   12   20   24                                                  
CONECT   20   16   18   19                                                  
CONECT   21    2    3   17   24                                             
CONECT   22   13                                                            
CONECT   23   18                                                            
CONECT   24   19   21                                                       
CONECT   25   13                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0244314
HETATM    1  C1  UNL     1       4.972   1.427   2.315  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.292   0.559   1.248  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.125   0.605   0.028  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.708  -0.160  -1.157  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.489   0.217  -1.851  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.184   0.230  -1.190  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.557   1.406  -0.763  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.328   1.398  -0.142  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.235   2.590   0.255  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.348   0.229   0.090  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.236  -0.936  -0.314  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.490  -0.940  -0.949  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.427  -2.132  -0.089  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.824  -2.122  -0.028  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.388  -3.461   0.400  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.455  -1.759  -1.354  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.257  -1.101   1.008  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.746  -1.163   1.038  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.425   0.133   1.365  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.903   1.151   0.382  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.799   2.090  -0.264  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.035   2.119  -0.055  1.00  0.00           O  
HETATM   23  O4  UNL     1      -4.286   3.009  -1.159  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.614   1.190   0.104  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.656   0.237   0.751  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.025   1.085   2.412  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.911   2.465   1.929  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.446   1.306   3.287  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.272   0.891   1.156  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.306  -0.520   1.604  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.288   1.707  -0.245  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.190   0.320   0.350  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.729  -1.276  -0.889  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.549  -0.114  -1.924  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.652   1.301  -2.217  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.391  -0.396  -2.827  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.102   2.320  -0.953  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.247   3.446   0.092  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.931  -1.874  -1.259  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.522  -3.455   1.502  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.350  -3.678  -0.098  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.635  -4.241   0.117  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.662  -0.688  -1.479  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.744  -2.014  -2.196  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.355  -2.404  -1.559  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.872  -1.493   1.984  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.074  -1.899   1.802  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.189  -1.524   0.077  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.275   0.447   2.397  1.00  0.00           H  
HETATM   50  H25 UNL     1      -5.508   0.012   1.158  1.00  0.00           H  
HETATM   51  H26 UNL     1      -4.079   2.814  -2.120  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.290   1.934  -0.607  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.469   0.712   1.766  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    7   12
CONECT    7    8   37
CONECT    8    9   10   10
CONECT    9   38
CONECT   10   11   25
CONECT   11   12   12   13
CONECT   12   39
CONECT   13   14
CONECT   14   15   16   17
CONECT   15   40   41   42
CONECT   16   43   44   45
CONECT   17   18   25   46
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   24   24
CONECT   21   22   22   23
CONECT   23   51
CONECT   24   25   52
CONECT   25   53
END

HMDB0246966
     RDKit          3D
11-Nor-9-carboxy-delta-9-tetrahydrocannabinol
 53 55  0  0  0  0  0  0  0  0999 V2000
    6.6536   -0.6219    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -1.2311   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -0.1362   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.8877    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.9679    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    1.3938    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.9591   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    0.4286   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -0.0134   -2.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.3239   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.7665    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    1.3009    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    0.6743    2.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -0.3145    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -0.0658    3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.7060    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.0949    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -0.9342    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -1.1736   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.0285   -1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    0.5207   -2.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212    0.0050   -2.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.5815   -3.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.4409   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -0.2570   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -0.4541    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    0.2618   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4117   -1.3996   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.7264    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -1.9647   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -0.6270   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    0.3448   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    1.3202    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    0.3478    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    2.4240   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    2.7812    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    1.0210   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.0490   -3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.6562    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.8814    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -0.8675    3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -0.0623    4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -1.6221    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -2.1328    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.3156    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.9826    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710   -0.5597    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -1.9235    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -1.5122   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -2.0276   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    2.5138   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    1.2595   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -1.3218   -0.6825 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
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 12  6  1  0
 25 17  1  0
 25 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
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 16 44  1  0
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 19 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-Nor-9-carboxy-δ(9)-tetrahydrocannabinol	Generator
THC-11-Oic acid	HMDB
Hexadeutero-11-nor-delta(9)-tetrahydrocannabinol-9-carboxylic acid	HMDB
delta(1)-Tetrahydrocannabinol-7-Oic acid	HMDB
11-Nor-9-carboxy-delta-9-tetrahydrocannabinol	HMDB
11-Nor-delta(9)-tetrahydrocannabinol-9-carboxylic acid	HMDB
delta(9)-Tetrahydrocannabinol-11-oic-acid	HMDB
delta-9-11-Carboxytetrahydrocannabinol	HMDB
(6AR-trans)-isomer OF 11-nor-delta(9)-tetrahydrocannabinol-9-carboxylic acid	HMDB
Tetrahydrocannabinol-7-Oic acid	HMDB
11-Nor-9-carboxy-THC	HMDB
THC-11-Oate	HMDB
1-Hydroxy-6,6-dimethyl-3-pentyl-6H,6ah,7H,8H,10ah-benzo[c]isochromene-9-carboxylate	HMDB
11-Nor-9-carboxy-delta(9)-tetrahydrocannabinol	MeSH

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.4446

Monoisotopic Molecular Weight

344.198759384

IUPAC Name

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

Traditional Name

11-nor-9-Carboxy-THC

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O

InChI Identifier

InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)

InChI Key

YOVRGSHRZRJTLZ-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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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: HMDB0061323)

Organ

Kidney (HMDB: HMDB0061323)
Liver (HMDB: HMDB0061323)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061323)

Cellular substructure

Cytoplasm (HMDB: HMDB0061323)

Source

Endogenous

Endogenous (HMDB: HMDB0061323)

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	0.0084 g/l	ALOGPS
LogP	5.24	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.24	ALOGPS
logP	5.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.45 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	193.468	30932474
DeepCCS	[M-H]-	191.074	30932474
DeepCCS	[M-2H]-	224.901	30932474
DeepCCS	[M+Na]+	201.173	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	192.4	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.	8.86 minutes	32390414
Predicted by Siyang on May 30, 2022	20.4654 minutes	33406817

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol	CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O	4235.6	Standard polar	33892256
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol	CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O	2793.1	Standard non polar	33892256
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol	CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O	2995.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol,1TMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C=C(C(=O)O)CCC1C(C)(C)O2	2866.2	Semi standard non polar	33892256
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol,1TMS,isomer #2	CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(C(=O)O[Si](C)(C)C)=CC21	2785.1	Semi standard non polar	33892256
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol,2TMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C=C(C(=O)O[Si](C)(C)C)CCC1C(C)(C)O2	2757.0	Semi standard non polar	33892256
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol,1TBDMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C=C(C(=O)O)CCC1C(C)(C)O2	3118.4	Semi standard non polar	33892256
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol,1TBDMS,isomer #2	CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(C(=O)O[Si](C)(C)C(C)(C)C)=CC21	3030.5	Semi standard non polar	33892256
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol,2TBDMS,isomer #1	CCCCCC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C=C(C(=O)O[Si](C)(C)C(C)(C)C)CCC1C(C)(C)O2	3192.0	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 - 11-Nor-9-carboxy-delta-9-THC GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-5197000000-73dcbb549204a1976d48	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Nor-9-carboxy-delta-9-THC GC-MS (2 TMS) - 70eV, Positive	splash10-00di-5304900000-f7d83e1dd97166f1aedc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Nor-9-carboxy-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 - 11-Nor-9-carboxy-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 - 11-Nor-9-carboxy-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 - 11-Nor-9-carboxy-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 - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 10V, Positive-QTOF	splash10-002b-0229000000-6f721debb6f607da7337	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 20V, Positive-QTOF	splash10-0a71-2395000000-d63f3ce97b36061bd41d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 40V, Positive-QTOF	splash10-0k96-9250000000-095337c9cbe2b3be6813	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 10V, Negative-QTOF	splash10-0006-0039000000-8706ecd196b3471f5711	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 20V, Negative-QTOF	splash10-0005-0296000000-cd4c2bab7f1a4028f7ab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 40V, Negative-QTOF	splash10-03nj-1940000000-1b6ed4fc707ccacca7ab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 10V, Positive-QTOF	splash10-0002-0009000000-effd20a0bd54b9f7e58c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 20V, Positive-QTOF	splash10-0002-1129000000-15a1dcfaa22c76b9c924	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 40V, Positive-QTOF	splash10-0aou-9523000000-ef76fb3a3b11a6054a97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 10V, Negative-QTOF	splash10-0006-0009000000-132e2debff844207d185	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 20V, Negative-QTOF	splash10-0007-0069000000-1f83b90b63646c9fdf1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 40V, Negative-QTOF	splash10-00ku-0093000000-2b63ec7adae0dd8f8e24	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

97019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

11-nor-9-Carboxy-THC

METLIN ID

Not Available

PubChem Compound

107885

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 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol (HMDB0062770)

MOL for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

3D MOL for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

3D SDF for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

3D-SDF for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

PDB for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

3D PDB for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

SMILES for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

INCHI for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

Structure for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

3D Structure for HMDB0062770 (11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra