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	LMGP20049AAD
Common Name	PS(10:0/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name	1-decanoyl-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(22:1(OH,Ke2)); PS(10:0/12:1(OH,Ke2))
Exact Mass	637.2863 (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	C28H48NO13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	DOTBHYGWLQTQTN-MVUKWZHESA-N
InChI	InChI=1S/C28H48NO13P/c1-2-3-4-5-6-9-12-15-26(33)39-19-23(20-40-43(37,38)41-21-24 (29)28(35)36)42-27(34)16-13-10-7-8-11-14-22(30)17-18-25(31)32/h17-18,23-24H,2-16 ,19-21,29H2,1H3,(H,31,32)(H,35,36)(H,37,38)/b18-17+/t23-,24+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCC )=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)