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	LMGP03059AEI
Common Name	LPS(0:0/26:2(5Z,9Z))
Systematic Name	2-(5Z,9Z-hexacosadienoyl)-sn-glycero-3-phosphoserine
Synonyms	-
Exact Mass	633.4006 (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	C32H60NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Monoacylglycerophosphoserines [GP0305]
PubChem Compound ID (CID)	-
InChIKey	PTJBWIYZTQBOLI-JWMVMHAJSA-N
InChI	InChI=1S/C32H60NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23 -24-25-31(35)42-29(26-34)27-40-43(38,39)41-28-30(33)32(36)37/h17-18,21-22,29-30, 34H,2-16,19-20,23-28,33H2,1H3,(H,36,37)(H,38,39)/b18-17-,22-21-/t29-,30+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=CCC/C=CCCCCCCCCCCCCCCCC)=O)CO)(=O) O
MS Spectra	-
Status	Active (generated by computational methods)