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	LMGP03029AAC
Common Name	PS(O-14:0/12:0)
Systematic Name	1-tetradecyl-2-dodecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-26:0); PS(O-14:0/12:0)
Exact Mass	637.4319 (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	C32H64NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	VIFAEGAQYZBBSR-IHLOFXLRSA-N
InChI	InChI=1S/C32H64NO9P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-39-26-29(27-40-43(37,3 8)41-28-30(33)32(35)36)42-31(34)24-22-20-18-16-12-10-8-6-4-2/h29-30H,3-28,33H2,1 -2H3,(H,35,36)(H,37,38)/t29-,30+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COCCCCCCCCCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)