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	LMGP06029AAA
Common Name	PI(O-14:0/10:0)
Systematic Name	1-tetradecyl-2-decanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-24:0); PI(O-14:0/10:0)
Exact Mass	684.4214 (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	C33H65O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	QYZMOANBPDCFCP-ADLBMDDKSA-N
InChI	InChI=1S/C33H65O12P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-42-24-26(44-27(34)22-2 0-18-16-10-8-6-4-2)25-43-46(40,41)45-33-31(38)29(36)28(35)30(37)32(33)39/h26,28- 33,35-39H,3-25H2,1-2H3,(H,40,41)/t26-,28?,29-,30?,31?,32?,33-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCC CCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)