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	LMGP20059AAE
Common Name	PI(10:0/12:1(10E)(9OH,12Ke))
Systematic Name	1-decanoyl-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(22:1(OH,Ke)); PI(10:0/12:1(OH,Ke))
Exact Mass	698.3279 (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	C31H55O15P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	NMDPWRCNXHWTMO-SLWWMFTPSA-N
InChI	InChI=1S/C31H55O15P/c1-2-3-4-5-6-9-12-17-24(34)43-20-23(45-25(35)18-13-10-7-8-11 -15-22(33)16-14-19-32)21-44-47(41,42)46-31-29(39)27(37)26(36)28(38)30(31)40/h14, 16,19,22-23,26-31,33,36-40H,2-13,15,17-18,20-21H2,1H3,(H,41,42)/b16-14+/t22?,23- ,26?,27-,28?,29?,30?,31-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCC(O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)C OC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)