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	LMGP20049AAB
Common Name	PS(10:0/11:2(6E,8E)(5OH,10OH,11Ke))
Systematic Name	1-decanoyl-2-(5,10-Dihydroxy-11-oxo-6E,8E-undecadienoyl)-sn-glycero-3- phosphoserine
Synonyms	PS(21:2(OH2,Ke)); PS(10:0/11:2(OH2,Ke))
Exact Mass	623.2707 (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	C27H46NO13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	MJCRPZNBKWHHIO-NPDUGVFUSA-N
InChI	InChI=1S/C27H46NO13P/c1-2-3-4-5-6-7-8-15-25(32)38-18-23(19-39-42(36,37)40-20-24( 28)27(34)35)41-26(33)16-11-14-21(30)12-9-10-13-22(31)17-29/h9-10,12-13,17,21-24, 30-31H,2-8,11,14-16,18-20,28H2,1H3,(H,34,35)(H,36,37)/b12-9+,13-10+/t21?,22?,23- ,24+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC(O)/C=C/C=C/C(O)C=O)=O)COC(CCCCCCCCC )=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)