Structure Database (LMSD)

HO H HO O O O O
Common Name
(3R)-Sophorol
Systematic Name
Synonyms
  • (-)-Sophorol
LM ID
LMPK12050461
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
FAPWSAQOVOBPCP-NSHDSACASA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1
SMILES (Click to copy)
O=C1C2C(=CC(O)=CC=2)OC[C@@]1([H])C1C=C2OCOC2=CC=1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C16228
CHEBI ID
80395
METABOLOMICS ID
FLIB1LNS0001
PubChem CID
23724668

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 248.38
Topological Polar Surface Area 91.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.47
Molar Refractivity 75.39

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Updated at
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