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	LMGP04029AA7
Common Name	PG(O-14:0/18:4(9E,11E,13E,15E))
Systematic Name	1-tetradecyl-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(O-32:4); PG(O-14:0/18:4)
Exact Mass	700.4679 (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	C38H69O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	VMGRURYICSYRGI-QTYFMUNNSA-N
InChI	InChI=1S/C38H69O9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-38(41)47-37(35 -46-48(42,43)45-33-36(40)32-39)34-44-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7, 9,11,13,15,17-18,36-37,39-40H,3-4,6,8,10,12,14,16,19-35H2,1-2H3,(H,42,43)/b7-5+, 11-9+,15-13+,18-17+/t36-,37+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)