Ketcher 05282122002D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    3.6909   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -4.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -4.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -4.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -4.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   -5.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -6.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -7.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -7.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9296   -3.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103   -1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -3.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -4.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  2  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 15 14  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 14  1  1  1     0  0
 15 20  1  1     0  0
 21 15  1  0     0  0
 21 22  1  0     0  0
 21 23  2  0     0  0
 18 24  1  0     0  0
M  END
> <ID>
CHEBI:69478

> <NAME>
cannabidiol

> <DEFINITION>
An cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3358

> <SYNONYM>
Delta(1(2))-trans-cannabidiol; (-)-trans-cannabidiol; (-)-trans-2-p-mentha-1,8-dien-3-yl-5-pentylresorcinol; (-)-CBD; (-)-cannabidiol

> <IUPAC_NAME>
(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol

> <INN>
cannabidiolum; cannabidiol; cannabidiol; cannabidiol

> <FORMULA>
C21H30O2

> <MASS>
314.469

> <MONOISOTOPIC_MASS>
314.22458

> <CHARGE>
0

> <SMILES>
[H][C@]1(CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)C=C1O)C(C)=C

> <INCHI>
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1

> <INCHIKEY>
QHMBSVQNZZTUGM-ZWKOTPCHSA-N

> <CAS_REGISTRY_NUMBER>
13956-29-1

> <REAXYS_REGISTRY_NUMBER>
2222023

> <CHEMIDPLUS>
13956-29-1

> <DRUGBANK_ACCESSION>
DB09061

> <KEGG_COMPOUND_ACCESSION>
C07578

> <KNAPSACK_ACCESSION>
C00002641

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK13120001

> <METACYC_ACCESSION>
CPD-7173

> <NIST_CHEMISTRY_WEBBOOK>
13956-29-1

> <PDBECHEM_ACCESSION>
P0T

> <WIKIPEDIA_ACCESSION>
Cannabidiol

> <PUBMED_CITATION>
25703248; 26845349; 26976797; 27067870; 27157263; 27215129; 27267317; 27285147; 27344041; 27374322; 27430346; 27471947; 27506704; 31566564; 32144889; 36868996

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