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	LMGP06029AAF
Common Name	PI(O-14:0/14:1(9Z))
Systematic Name	1-tetradecyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-28:1); PI(O-14:0/14:1)
Exact Mass	738.4683 (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	C37H71O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	CMLBSXBLWKAJBI-DBYUQKOWSA-N
InChI	InChI=1S/C37H71O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-46-28-30(48-31(38)26-2 4-22-20-18-16-14-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(3 7)43/h10,12,30,32-37,39-43H,3-9,11,13-29H2,1-2H3,(H,44,45)/b12-10-/t30-,32?,33-, 34?,35?,36?,37-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCC CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)