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	LMGP20049AAE
Common Name	PS(10:0/12:1(10E)(9OH,12Ke))
Systematic Name	1-decanoyl-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(22:1(OH,Ke)); PS(10:0/12:1(OH,Ke))
Exact Mass	623.3071 (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	C28H50NO12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	DULWWJPEDSEEPG-TZZUQXKZSA-N
InChI	InChI=1S/C28H50NO12P/c1-2-3-4-5-6-9-12-17-26(32)38-20-24(21-39-42(36,37)40-22-25 (29)28(34)35)41-27(33)18-13-10-7-8-11-15-23(31)16-14-19-30/h14,16,19,23-25,31H,2 -13,15,17-18,20-22,29H2,1H3,(H,34,35)(H,36,37)/b16-14+/t23?,24-,25+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)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)