In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP20079AEM
Common Name	PA(12:0/2:0)
Systematic Name	1-dodecanoyl-2-acetyl-sn-glycero-3-phosphate
Synonyms	PA(14:0); PA(12:0/2:0)
Exact Mass	396.1913 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C17H33O8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	BEAZRGVKXFQHIR-MRXNPFEDSA-N
InChI	InChI=1S/C17H33O8P/c1-3-4-5-6-7-8-9-10-11-12-17(19)23-13-16(25-15(2)18)14-24-26( 20,21)22/h16H,3-14H2,1-2H3,(H2,20,21,22)/t16-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(C)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)