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	LMGP20079AAN
Common Name	PA(10:0/18:2(8E,12Z)(10OH[S]))
Systematic Name	1-decanoyl-2-(10S-HODE)-sn-glycero-3-phosphate
Synonyms	PA(28:2(OH)); PA(10:0/18:2(OH))
Exact Mass	604.3740 (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	C31H57O9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	PSCPGQDFEMCQLG-SXXHXALHSA-N
InChI	InChI=1S/C31H57O9P/c1-3-5-7-9-11-16-20-24-30(33)38-26-29(27-39-41(35,36)37)40-31 (34)25-21-17-13-12-15-19-23-28(32)22-18-14-10-8-6-4-2/h14,18-19,23,28-29,32H,3-1 3,15-17,20-22,24-27H2,1-2H3,(H2,35,36,37)/b18-14-,23-19+/t28-,29+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCC/C=C/[C@@H](O)C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)