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	LMGP04019AAK
Common Name	PG(10:0/16:1(9Z))
Systematic Name	1-decanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(26:1); PG(10:0_16:1)
Exact Mass	636.4002 (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	C32H61O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	OEHMVLXXLHOZBF-VGIDYUOLSA-N
InChI	InChI=1S/C32H61O10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-32(36)42-30(28-41-4 3(37,38)40-26-29(34)25-33)27-39-31(35)23-21-19-17-10-8-6-4-2/h12-13,29-30,33-34H ,3-11,14-28H2,1-2H3,(H,37,38)/b13-12-/t29-,30+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)