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	LMGP06010914
Common Name	PI(12:0/16:0)
Systematic Name	1-dodecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(28:0); PI(12:0_16:0)
Exact Mass	754.4632 (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	C37H71O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	BTDQSGMJPPIABF-JJBQLUTRSA-N
InChI	InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(39)49-29(27-47-3 0(38)25-23-21-19-17-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)3 6(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/t29-,32?,33-,34?,35?,36?,37-/m1/ s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(C CCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 1 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 765.12 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 8.91 Molar Refractivity 198.11