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	LMGP03019AFY
Common Name	PS(12:0/20:1(13E))
Systematic Name	1-dodecanoyl-2-(13E-eicosenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(32:1); PS(12:0_20:1)
Exact Mass	733.4894 (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	C38H72NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	WESVXSUQBJKSLV-GDSUAUKCSA-N
InChI	InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41) 49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4 -2/h13-14,34-35H,3-12,15-33,39H2,1-2H3,(H,42,43)(H,44,45)/b14-13+/t34-,35+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=O)COC(CCCCCCCCCC C)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)