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	LMGP03029ALT
Common Name	PS(O-18:0/10:0)
Systematic Name	1-octadecyl-2-decanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-28:0); PS(O-18:0/10:0)
Exact Mass	665.4632 (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	C34H68NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	CJCGVYPVDKWJSS-ZWXJPIIXSA-N
InChI	InChI=1S/C34H68NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-41-28-31(2 9-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-10-8-6-4-2/h31-32H,3-30, 35H2,1-2H3,(H,37,38)(H,39,40)/t31-,32+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)