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	LMGP03059ACB
Common Name	LPS(30:0/0:0)
Systematic Name	1-triacontanoyl-sn-glycero-3-phosphoserine
Synonyms	-
Exact Mass	693.4945 (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	C36H72NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Monoacylglycerophosphoserines [GP0305]
PubChem Compound ID (CID)	-
InChIKey	DIRXKVVUZSECDA-NOCHOARKSA-N
InChI	InChI=1S/C36H72NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23 -24-25-26-27-28-29-35(39)44-30-33(38)31-45-47(42,43)46-32-34(37)36(40)41/h33-34, 38H,2-32,37H2,1H3,(H,40,41)(H,42,43)/t33-,34+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(=O) O
MS Spectra	-
Status	Active (generated by computational methods)