GIBB-3-ENE-1,10-DICARBOXYLIC ACID, 2,4A,7-TRIHYDROXY-1-METHYL-8-METHYLENE-, 1,4A-LACTONE, MONOPOTASSIUM SALT, (1A,2ß,4AA,4Bß,10ß)-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key BGJIAUDTIACQSC-GLDAWBHVSA-M
Smiles [K+].C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)[O-]
InChI
InChI=1/C19H22O6.K/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22;/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21KO6
Molecular Weight 384.1
AlogP -3.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 106.89
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 125-67-7
NORMAN SUSDAT
CONTENTS