Summary

IMPPAT Phytochemical identifier: IMPHY007328

Phytochemical name: delta(9)-Tetrahydrocannabinolic acid

Synonymous chemical names:
tetrahydrocannabinolic acid

External chemical identifiers:
CID:98523, ChEMBL:CHEMBL465718, ChEBI:67078, ZINC:ZINC000005821119, FDASRS:EJ6CZV0K5Y, SureChEMBL:SCHEMBL6856735, MolPort-046-762-948

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Chemical structure information

SMILES:
CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O)O)C=C(CC3)C

InChI:
InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1

InChIKey:
UCONUSSAWGCZMV-HZPDHXFCSA-N

DeepSMILES:
CCCCCcccOCC)C)[C@H][C@H]c6cc%10C=O)O)))O)))C=CCC6))C

Functional groups:
CC(C)=CC, cC(=O)O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2c3ccccc3OCC2CC1

Scaffold Graph/Node level:
C1CCC2C(C1)COC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Cannabinoids

NP-Likeness score: 2.307

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Chemical structure download