Structure Database (LMSD)

O HO O OH OH O O O
Common Name
Volubinol
Systematic Name
Synonyms
LM ID
LMPK12060044
Formula
C22H22O8
Exact Mass
Calculate m/z
414.13147
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

String Representations

InChiKey (Click to copy)
DPDXNBBSGYDSMO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O8/c1-10(8-23)16-5-12-15(29-16)4-3-11-20(12)30-19-9-28-17-7-14(24)18(27-2)6-13(17)22(19,26)21(11)25/h3-4,6-7,10,16,19,23-24,26H,5,8-9H2,1-2H3
SMILES (Click to copy)
C12OC(C(CO)C)CC=1C1OC3COC4C(=CC(OC)=C(O)C=4)C3(O)C(=O)C=1C=C2

References

Taxonomy Information

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

Other Databases

CHEBI ID
179272
METABOLOMICS ID
FLIFHXNF0012
PubChem CID
14283884

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 357.40
Topological Polar Surface Area 120.89
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 2.70
Molar Refractivity 105.61

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Updated at
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