Structure Database (LMSD)

Common Name
Villosol
Systematic Name
Synonyms
  • 6a,12-Didehydrosumatrol
LM ID
LMPK12060064
Formula
C23H20O7
Exact Mass
Calculate m/z
408.120905
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
STFNGWNFASVBRR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,24H,1,6,9H2,2-4H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3COC4=C(C=C(OC)C(OC)=C4)C=3C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIFWXNF0005
PubChem CID
44257422

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 349.73
Topological Polar Surface Area 91.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.14
Molar Refractivity 110.57

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Updated at
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