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	LMGP20059AWF
Common Name	PI(17:0/4:0)
Systematic Name	1-heptadecanoyl-2-butyryl-sn-glycero-3-phosphoinositol
Synonyms	PI(21:0); PI(17:0/4:0)
Exact Mass	656.3537 (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	C30H57O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	ATWHJBXPPBXFTM-BOWGPMOXSA-N
InChI	InChI=1S/C30H57O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(31)40-20-22(42- 24(32)18-4-2)21-41-44(38,39)43-30-28(36)26(34)25(33)27(35)29(30)37/h22,25-30,33- 37H,3-21H2,1-2H3,(H,38,39)/t22-,25?,26-,27?,28?,29?,30-/m1/s1
SMILES	[C@]([H])(OC(CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCC CCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)