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	LMGP03019FEM
Common Name	PS(36:0/36:0)
Systematic Name	1-2-di-hexatriacontanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(72:0); PS(36:0/36:0)
Exact Mass	1296.1310 (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	C78H154NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	JIIZZQWKKNKHAN-QMTIROAESA-N
InChI	InChI=1S/C78H154NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41 -43-45-47-49-51-53-55-57-59-61-63-65-67-69-76(80)86-71-74(72-87-90(84,85)88-73-7 5(79)78(82)83)89-77(81)70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34- 32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h74-75H,3-73,79H2,1-2H3,(H,82,83)(H, 84,85)/t74-,75+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)C OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)