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	LMGP10019CEH
Common Name	PA(18:4(9E,11E,13E,15E)/14:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-2-tetradecanoyl-sn-glycero-3-phosphate
Synonyms	PA(32:4); PA(14:0_18:4)
Exact Mass	640.4104 (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	C35H61O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	NKDVIJZLHJKYND-SGMAPWBISA-N
InChI	InChI=1S/C35H61O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33 (32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,9,11,13,15-1 7,33H,3-4,6,8,10,12,14,18-32H2,1-2H3,(H2,38,39,40)/b7-5+,11-9+,15-13+,17-16+/t33 -/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)