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	LMGP01019ACQ
Common Name	PC(11:0/14:1(9Z))
Systematic Name	1-undecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(25:1); PC(11:0_14:1)
Exact Mass	633.4370 (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	C33H64NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	JIGIHEWJVVFYCZ-GAVWFOKVSA-N
InChI	InChI=1S/C33H64NO8P/c1-6-8-10-12-14-16-17-18-20-22-24-26-33(36)42-31(30-41-43(37 ,38)40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-15-13-11-9-7-2/h12,14,31H,6-11,13, 15-30H2,1-5H3/b14-12-/t31-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)