Structure Database (LMSD)

Common Name
karalicin
Systematic Name
3-O-acetyl-1-deoxy-1-(4-methoxyphenyl)pentitol
Synonyms
  • [1,2,4-trihydroxy-5-(4-methoxyphenyl)pentan-3-yl] acetate
LM ID
LMFA05000671
Formula
C14H20O6
Exact Mass
Calculate m/z
284.12599
Sum Composition
FOH 14:5;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
JATBUOZGJQJSGA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H20O6/c1-9(16)20-14(13(18)8-15)12(17)7-10-3-5-11(19-2)6-4-10/h3-6,12-15,17-18H,7-8H2,1-2H3
SMILES (Click to copy)
C1=C(OC)C=CC(CC(O)C(OC(C)=O)C(O)CO)=C1

Other Databases

CHEBI ID
66140
PubChem CID
10334054

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 269.68
Topological Polar Surface Area 96.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 1.03
Molar Refractivity 73.38

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Updated at
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