Marvin  08081214172D          

 25 27  0  0  1  0            999 V2000
    7.6955   -5.8135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4043   -6.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -6.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6989   -4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -5.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -5.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833   -4.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -7.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -7.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289   -6.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -4.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -4.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9867   -3.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5411   -7.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9656   -7.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3901   -7.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3657   -5.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587   -6.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -7.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -7.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
 12 16  1  0  0  0  0
  1 22  1  6  0  0  0
  3 23  1  1  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
M  END
> <ID>
CHEBI:66964

> <NAME>
Delta(9)-tetrahydrocannabinol

> <DEFINITION>
A diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4716

> <SYNONYM>
Tetrahydrocannabinol; Dronabinolum; Dronabinol; Delta(9)-THC; Delta(9)-tetrahydrocannabinol; delta9-Tetrahydrocannabinol; Delta(1)-tetrahydrocannabinol; 6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol; 3-Pentyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo(b,d)pyran-1-ol; 1-trans-delta-9-Tetrahydrocannabinol; (-)-delta9-trans-Tetrahydrocannabinol

> <IUPAC_NAME>
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol

> <INN>
dronabinol

> <BRAND_NAME>
Syndros

> <FORMULA>
C21H30O2

> <MASS>
314.46170

> <MONOISOTOPIC_MASS>
314.22458

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)cc(CCCCC)cc1OC2(C)C

> <INCHI>
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1

> <INCHIKEY>
CYQFCXCEBYINGO-IAGOWNOFSA-N

> <CAS_REGISTRY_NUMBER>
1972-08-3

> <REAXYS_REGISTRY_NUMBER>
4354308

> <CHEMIDPLUS>
1972-08-3

> <DRUGBANK_ACCESSION>
DB00470

> <KEGG_COMPOUND_ACCESSION>
C06972

> <KEGG_DRUG_ACCESSION>
D00306

> <KNAPSACK_ACCESSION>
C00002675

> <METACYC_ACCESSION>
CPD-7172

> <NIST_CHEMISTRY_WEBBOOK>
1972-08-3

> <PDBECHEM_ACCESSION>
TCI

> <WIKIPEDIA_ACCESSION>
Tetrahydrocannabinol

> <PUBMED_CITATION>
15190053; 16511162; 21310551; 21590520; 21671456; 21803011; 22260337; 22288893; 22305029; 22491047; 22553980; 22680341; 22722508; 22807156

$$$$