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	LMGP06010786
Common Name	PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/12:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-dodecanoyl-sn-glycero-3- phosphoinositol
Synonyms	PI(34:6); PI(12:0_22:6)
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	VUVSZASIMILMOK-UXHFPMAYSA-N
InChI	InChI=1S/C43H71O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-3 6(44)53-33-35(55-37(45)32-30-28-26-23-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)3 9(47)38(46)40(48)42(43)50/h5,7,11,13,15-16,18-19,21-22,25,27,35,38-43,46-50H,3-4 ,6,8-10,12,14,17,20,23-24,26,28-34H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-15-,19-18-, 22-21-,27-25-/t35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CC/C= C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
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