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	LMGP03029AAB
Common Name	PS(O-14:0/11:0)
Systematic Name	1-tetradecyl-2-undecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-25:0); PS(O-14:0/11:0)
Exact Mass	623.4162 (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	C31H62NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	QBARXRPARSYCHJ-WDYNHAJCSA-N
InChI	InChI=1S/C31H62NO9P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-38-25-28(26-39-42(36,3 7)40-27-29(32)31(34)35)41-30(33)23-21-19-17-12-10-8-6-4-2/h28-29H,3-27,32H2,1-2H 3,(H,34,35)(H,36,37)/t28-,29+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCC)=O)COCCCCCCCCCCCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)