Structure Database (LMSD)

HO OH O O
Common Name
Calocarpin
Systematic Name
3,9-Dihydroxy-2-prenylpterocarpan
Synonyms
LM ID
LMPK12070012
Formula
C20H20O4
Exact Mass
Calculate m/z
324.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

String Representations

InChiKey (Click to copy)
CYXCYFYWIZXENQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=CC2C3OC4=CC(O)=CC=C4C3COC=2C=1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0133799
CHEBI ID
189494
METABOLOMICS ID
FLID1ANI0002
PubChem CID
15382622

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 300.00
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.50
Molar Refractivity 91.44

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Updated at
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