Structure Database (LMSD)

Common Name
Ngaione (-)
Systematic Name
(2'S,5'R)-4-methyl-l-(5'-methyl-2',3',4',5'-tetrahydro[2' ',3' '-bifuran]-5'-yl)pentan-2-one
Synonyms
LM ID
LMPR0103020001
Formula
C15H22O3
Exact Mass
Calculate m/z
250.156895
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Furanoid farnesane sesquiterpenoids [PR010302]

String Representations

InChiKey (Click to copy)
WOFDWNOSFDVCDF-LSDHHAIUSA-N
InChi (Click to copy)
InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m0/s1
SMILES (Click to copy)
C1C([C@@]2([H])O[C@](CC(=O)CC(C)C)(C)CC2)=COC=1

Other Databases

CHEBI ID
137722
PubChem CID
120744

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 250.89
Topological Polar Surface Area 41.51
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.18
Molar Refractivity 69.76

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Created at
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Updated at
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