Structure Database (LMSD)

Common Name
Crotmarine
Systematic Name
3-(6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)chroman-7-ol
Synonyms
LM ID
LMPK12080005
Formula
C20H20O4
Exact Mass
Calculate m/z
324.13616
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Crotalaria madurensis (#890033)
Magnoliopsida (#3398)
Chemical Constituents of Crotalaria madurensis,
J Nat Prod, 1984

String Representations

InChiKey (Click to copy)
QSBNBPUPUBDYQE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-11(2)18-7-13-6-16(17(22)9-20(13)24-18)14-5-12-3-4-15(21)8-19(12)23-10-14/h3-4,6,8-9,14,18,21-22H,1,5,7,10H2,2H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3C(O)=CC4OC(C(C)=C)CC=4C=3)CC=2C=C1

Other Databases

METABOLOMICS ID
FLIC1LNF0001
PubChem CID
185186

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 4.27
Molar Refractivity 92.09

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Created at
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Updated at
20th Feb 2026