In-Silico Structure database (LMISSD)

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LM ID	LMGP06010064
Common Name	PI(14:0/17:0)
Systematic Name	1-tetradecanoyl-2-heptadecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(31:0); PI(14:0_17:0)
Exact Mass	796.5102 (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	C40H77O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	TYBZQGPKURCPGP-QETKDSMISA-N
InChI	InChI=1S/C40H77O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(42)52-32(30-5 0-33(41)28-26-24-22-20-18-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(4 3)37(45)39(40)47/h32,35-40,43-47H,3-31H2,1-2H3,(H,48,49)/t32-,35?,36-,37?,38?,39 ?,40-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC( CCCCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 54 Rings 1 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 817.02 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 10.08 Molar Refractivity 211.96