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	LMGP03029AQT
Common Name	PS(O-18:1(9Z)/18:0)
Systematic Name	1-(9Z-octadecenyl)-2-octadecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-36:1); PS(O-18:1/18:0)
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	NJXHDOICQRVFMY-BFCPHGQOSA-N
InChI	InChI=1S/C42H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(3 7-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12- 10-8-6-4-2/h17,19,39-40H,3-16,18,20-38,43H2,1-2H3,(H,45,46)(H,47,48)/b19-17-/t39 -,40+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCC CCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)