Structure Database (LMSD)

Common Name
5-Hydroxybowdichione
Systematic Name
Synonyms
LM ID
LMPK12050445
Formula
C16H10O7
Exact Mass
Calculate m/z
314.042655
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)
XTAGXYXCZYACHC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O7/c1-22-13-5-10(18)8(4-11(13)19)9-6-23-14-3-7(17)2-12(20)15(14)16(9)21/h2-6,17,20H,1H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3C(=O)C=C(OC)C(=O)C=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAQUNS0001
PubChem CID
5491730

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 264.25
Topological Polar Surface Area 114.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 2.17
Molar Refractivity 79.00

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Updated at
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