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	LMGP06029AJV
Common Name	PI(O-16:1(9Z)/17:2(9Z,12Z))
Systematic Name	1-(9Z-hexadecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-33:3); PI(O-16:1/17:2)
Exact Mass	804.5153 (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	C42H77O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	PTAKPMYDIZZLNA-HVVDJTKNSA-N
InChI	InChI=1S/C42H77O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(43)53-35(33-5 1-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)3 7(44)39(46)41(42)48/h9,11,14-17,35,37-42,44-48H,3-8,10,12-13,18-34H2,1-2H3,(H,49 ,50)/b11-9-,16-14-,17-15-/t35-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1 O)COCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)