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	LMGP03029AAJ
Common Name	PS(O-14:0/16:1(7Z))
Systematic Name	1-tetradecyl-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(O-30:1); PS(O-14:0/16:1)
Exact Mass	691.4788 (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	C36H70NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	QPMAJOTVBQSLBI-YDNMFEHCSA-N
InChI	InChI=1S/C36H70NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(38)46-33(31-44-4 7(41,42)45-32-34(37)36(39)40)30-43-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18, 33-34H,3-16,19-32,37H2,1-2H3,(H,39,40)(H,41,42)/b18-17-/t33-,34+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)COCCCCCCCCCCCCCC)( =O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)