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	LMGP03029ANH
Common Name	PS(O-18:0/23:0)
Systematic Name	1-octadecyl-2-tricosanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-41:0); PS(O-18:0/23:0)
Exact Mass	847.6666 (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	C47H94NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	YXNCHYFMTLQUJD-UVTBUIGASA-N
InChI	InChI=1S/C47H94NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-3 9-46(49)57-44(42-55-58(52,53)56-43-45(48)47(50)51)41-54-40-38-36-34-32-30-28-26- 20-18-16-14-12-10-8-6-4-2/h44-45H,3-43,48H2,1-2H3,(H,50,51)(H,52,53)/t44-,45+/m1 /s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCC CCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)