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	LMGP04019B9R
Common Name	PG(18:3(9Z,12Z,15Z)/10:0)
Systematic Name	1-(9Z,12Z,15Z-octadecatrienoyl)-2-decanoyl-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(28:3); PG(10:0_18:3)
Exact Mass	660.4002 (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	C34H61O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	YZZJYMDOHPHRBJ-BQSWPJTASA-N
InChI	InChI=1S/C34H61O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-33(37)41-29-3 2(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-19-10-8-6-4-2/h5,7,11-12,14 -15,31-32,35-36H,3-4,6,8-10,13,16-30H2,1-2H3,(H,39,40)/b7-5-,12-11-,15-14-/t31-, 32+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O) (=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)