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	LMGP03039DDT
Common Name	PS(P-14:0/18:0)
Systematic Name	1-(1Z-tetradecenyl)-2-octadecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(P-32:0); PS(P-14:0/18:0)
Exact Mass	719.5101 (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	C38H74NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
PubChem Compound ID (CID)	-
InChIKey	FNZVGKUUANUKQQ-BLNDPPDNSA-N
InChI	InChI=1S/C38H74NO9P/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 29,31,35-36H,3-28,30,32-34,39H2,1-2H3,(H,41,42)(H,43,44)/b31-29-/t35-,36+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC )(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)