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	LMGP06020002
Common Name	PI(O-16:0/12:0)
Systematic Name	1-hexadecyl-2-dodecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-28:0); PI(O-16:0/12:0)
Exact Mass	740.4840 (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	C37H73O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	ZETVJNVPEVTCFL-KHEJXBRSSA-N
InChI	InChI=1S/C37H73O12P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-46-28-30(48-31(3 8)26-24-22-20-18-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(3 7)43/h30,32-37,39-43H,3-29H2,1-2H3,(H,44,45)/t30-,32?,33-,34?,35?,36?,37-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCC CCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 50 Rings 1 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 758.97 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 9.67 Molar Refractivity 198.46