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	LMGP06029AAD
Common Name	PI(O-14:0/13:0)
Systematic Name	1-tetradecyl-2-tridecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-27:0); PI(O-14:0/13:0)
Exact Mass	726.4683 (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	C36H71O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	KKODIPRUWLOVOS-VQMXPRNNSA-N
InChI	InChI=1S/C36H71O12P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-45-27-29(47-30(37)25-2 3-21-19-17-14-12-10-8-6-4-2)28-46-49(43,44)48-36-34(41)32(39)31(38)33(40)35(36)4 2/h29,31-36,38-42H,3-28H2,1-2H3,(H,43,44)/t29-,31?,32-,33?,34?,35?,36-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)