Structure Database (LMSD)

Common Name
5-Deoxykievitol
Systematic Name
Synonyms
LM ID
LMPK12050460
Formula
C20H20O6
Exact Mass
Calculate m/z
356.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VPCRIHAWNUNORJ-BIIKFXOESA-N
InChi (Click to copy)
InChI=1S/C20H20O6/c1-11(9-21)2-4-14-17(23)7-6-15-19(25)16(10-26-20(14)15)13-5-3-12(22)8-18(13)24/h2-3,5-8,16,21-24H,4,9-10H2,1H3/b11-2+
SMILES (Click to copy)
C1(O)C=CC2C(=O)C(C3=C(O)C=C(O)C=C3)COC=2C=1C/C=C(/CO)\C

Other Databases

HMDB ID
HMDB0038774
CHEBI ID
169315
METABOLOMICS ID
FLIB1LNI0003
PubChem CID
44257381

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 327.30
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.21
Molar Refractivity 95.97

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Updated at
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