BUTANEDIOIC ACID, SULFO-, MONO[2-[[(9Z)-1-OXO-9-OCTADECENYL]AMINO]ETHYL] ESTER, DISODIUM SALT

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID5041695

Structure

InChI Key JVGRSHCZTCRFAL-MDZDMXLPSA-N
Smiles [Na+].[Na+].CCCCCCCC/C=C/CCCCCCCC(=O)NCCOC(=O)CC(C([O-])=O)[S]([O-])(=O)=O
InChI
InChI=1S/C24H43NO8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25-18-19-33-23(27)20-21(24(28)29)34(30,31)32;;/h9-10,21H,2-8,11-20H2,1H3,(H,25,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/b10-9+;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H43N1O8S1
Molecular Weight 549.23
AlogP -3.27
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 22.0
Polar Surface Area 156.22
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 68479-64-1
NORMAN SUSDAT
PubChem 6437459
ChemSpider 4942015.0
CONTENTS