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	LMGP03029AAZ
Common Name	PS(O-14:0/18:2(6Z,9Z))
Systematic Name	1-tetradecyl-2-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(O-32:2); PS(O-14:0/18:2)
Exact Mass	717.4945 (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	C38H72NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	ZARUOSQFQRTAIU-JLESWWGBSA-N
InChI	InChI=1S/C38H72NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-37(40)48-35(3 3-46-49(43,44)47-34-36(39)38(41)42)32-45-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h 17-18,20,22,35-36H,3-16,19,21,23-34,39H2,1-2H3,(H,41,42)(H,43,44)/b18-17-,22-20- /t35-,36+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\CCCCCCCC)=O)COCCCCCCCCCCC CCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)