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	LMGP20059AAD
Common Name	PI(10:0/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name	1-decanoyl-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(22:1(OH,Ke2)); PI(10:0/12:1(OH,Ke2))
Exact Mass	712.3071 (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	C31H53O16P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	VKRMZQIHGKSLLQ-MMSJJOHKSA-N
InChI	InChI=1S/C31H53O16P/c1-2-3-4-5-6-9-12-15-24(35)44-19-22(46-25(36)16-13-10-7-8-11 -14-21(32)17-18-23(33)34)20-45-48(42,43)47-31-29(40)27(38)26(37)28(39)30(31)41/h 17-18,22,26-31,37-41H,2-16,19-20H2,1H3,(H,33,34)(H,42,43)/b18-17+/t22-,26?,27-,2 8?,29?,30?,31-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCC(=O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C 1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)