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	LMGP06010100
Common Name	PI(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name	1-(9Z-tetradecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3- phosphoinositol
Synonyms	PI(34:6); PI(14:1_20:5)
Exact Mass	826.4632 (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	C43H71O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	YDEMSSFUIAVUDQ-BUIMCYEFSA-N
InChI	InChI=1S/C43H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(45)5 5-35(33-53-36(44)31-29-27-25-23-21-14-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)3 9(47)38(46)40(48)42(43)50/h5,7,10-13,16-17,19-20,24,26,35,38-43,46-50H,3-4,6,8-9 ,14-15,18,21-23,25,27-34H2,1-2H3,(H,51,52)/b7-5-,12-10-,13-11-,17-16-,20-19-,26- 24-/t35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H]( O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 57 Rings 1 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 853.08 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 9.91 Molar Refractivity 225.24