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	LMGP04019A39
Common Name	PG(17:2(9Z,12Z)/10:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-decanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(27:2); PG(10:0_17:2)
Exact Mass	648.4002 (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	C33H61O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	RNBDLKFSVBDXIT-FHYNNLLLSA-N
InChI	InChI=1S/C33H61O10P/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-32(36)40-28-31(2 9-42-44(38,39)41-27-30(35)26-34)43-33(37)25-23-21-18-10-8-6-4-2/h9,11,13-14,30-3 1,34-35H,3-8,10,12,15-29H2,1-2H3,(H,38,39)/b11-9-,14-13-/t30-,31+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O)(=O) O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)