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	LMGP20049DZV
Common Name	PS(27:0/4:0)
Systematic Name	1-heptacosanoyl-2-butyryl-sn-glycero-3-phosphoserine
Synonyms	PS(31:0); PS(27:0/4:0)
Exact Mass	721.4894 (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	C37H72NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	CVHRIXHARUDNNR-NOCHOARKSA-N
InChI	InChI=1S/C37H72NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24 -25-26-27-29-35(39)45-30-33(48-36(40)28-4-2)31-46-49(43,44)47-32-34(38)37(41)42/ h33-34H,3-32,38H2,1-2H3,(H,41,42)(H,43,44)/t33-,34+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O )(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)