Structure Database (LMSD)

Common Name
Chamuvaritin
Systematic Name
1-[1,3-Dihydroxy-4-[(2-hydroxyphenyl)methyl]-9H-xanthen-2-yl]-3-phenyl-1-propanone
Synonyms
LM ID
LMPK12120473
Formula
C29H24O5
Exact Mass
Calculate m/z
452.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IWPNHPPGEPHKBZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)16-21-27(32)26(24(31)15-14-18-8-2-1-3-9-18)28(33)22-17-20-11-5-7-13-25(20)34-29(21)22/h1-13,30,32-33H,14-17H2
SMILES (Click to copy)
C12OC3C=CC=CC=3CC=1C(O)=C(C(=O)CCC1C=CC=CC=1)C(O)=C2CC1C=CC=CC=1O

Other Databases

CHEBI ID
137163
METABOLOMICS ID
FL1DA9NC0007
PubChem CID
100418

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 414.49
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.91
Molar Refractivity 129.10

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Updated at
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