ISDA: 9P1O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CGB

IUPAC Name: cannabigerolic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H32 O4

Molecular weight: 360.487

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 16

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
OpenEye OEToolkits	3.1.0.0	3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,4-bis(oxidanyl)-6-pentyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1c(c(cc(O)c1C\C=C(/C)CC\C=C(/C)C)CCCCC)C(=O)O
InChI	InChI	1.06	InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+
InChIKey	InChI	1.06	SEEZIOZEUUMJME-FOWTUZBSSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C(O)=O
SMILES	CACTVS	3.385	CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCCc1cc(c(c(c1C(=O)O)O)C/C=C(\C)/CCC=C(C)C)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCCc1cc(c(c(c1C(=O)O)O)CC=C(C)CCC=C(C)C)O

Chemical Database Mapping

Database	Reference ID
PubChem	6449999
ChEBI	67081
ZINC	ZINC000008773249
SureChEMBL	SCHEMBL9909324