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	LMGP20069AAE
Common Name	PG(10:0/12:1(10E)(9OH,12Ke))
Systematic Name	1-decanoyl-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(22:1(OH,Ke)); PG(10:0/12:1(OH,Ke))
Exact Mass	610.3118 (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	C28H51O12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	LDOHEBGAYGBSFD-ORNBGMEJSA-N
InChI	InChI=1S/C28H51O12P/c1-2-3-4-5-6-9-12-17-27(33)37-22-26(23-39-41(35,36)38-21-25( 32)20-30)40-28(34)18-13-10-7-8-11-15-24(31)16-14-19-29/h14,16,19,24-26,30-32H,2- 13,15,17-18,20-23H2,1H3,(H,35,36)/b16-14+/t24?,25-,26+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCC(O)/C=C/C=O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)