Structure Database (LMSD)

Common Name
6-Hydroxy-6a,12a-dehydro-alpha-toxicarol
Systematic Name
Synonyms
LM ID
LMPK12060075
Formula
C23H20O8
Exact Mass
Calculate m/z
424.11582
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)
NVIZHSSHHRHDLE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O8/c1-23(2)6-5-10-14(31-23)8-12(24)18-19(25)17-11-7-15(27-3)16(28-4)9-13(11)29-22(26)21(17)30-20(10)18/h5-9,22,24,26H,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC3C(O)OC4C(=CC(OC)=C(OC)C=4)C=3C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIFWYNP0001
PubChem CID
44257423

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 358.52
Topological Polar Surface Area 111.73
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 4.94
Molar Refractivity 112.64

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Updated at
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