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	LMGP03029AXK
Common Name	PS(O-20:1(9Z)/16:0)
Systematic Name	1-(9Z-eicosenyl)-2-hexadecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-36:1); PS(O-20:1/16:0)
Exact Mass	775.5727 (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	C42H82NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	XCIXZIKOLFEWLE-PDZMGTJJSA-N
InChI	InChI=1S/C42H82NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-49-3 6-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-16-14-12- 10-8-6-4-2/h19-20,39-40H,3-18,21-38,43H2,1-2H3,(H,45,46)(H,47,48)/b20-19-/t39-,4 0+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCC CCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)