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	LMGP04019B9S
Common Name	PG(18:3(9Z,12Z,15Z)/11:0)
Systematic Name	1-(9Z,12Z,15Z-octadecatrienoyl)-2-undecanoyl-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(29:3); PG(11:0_18:3)
Exact Mass	674.4159 (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	C35H63O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	KJALHTFRXIAYPR-NUBAHHCASA-N
InChI	InChI=1S/C35H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-34(38)42-30-3 3(31-44-46(40,41)43-29-32(37)28-36)45-35(39)27-25-23-20-12-10-8-6-4-2/h5,7,11,13 ,15-16,32-33,36-37H,3-4,6,8-10,12,14,17-31H2,1-2H3,(H,40,41)/b7-5-,13-11-,16-15- /t32-,33+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCC)=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)