Structure Database (LMSD)

O OH OH O
Common Name
Cyclomillinol
Systematic Name
(3R)-2'',3''-Dihydro-2'',3'',3''-trimethyl-2',4'-dihydroxyfurano[4'',5'':6,7]isoflavan
Synonyms
LM ID
LMPK12080006
Formula
C20H22O4
Exact Mass
Calculate m/z
326.15181
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ANHPMZQXTAKLGG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H22O4/c1-11-20(2,3)16-7-12-6-13(10-23-18(12)9-19(16)24-11)15-5-4-14(21)8-17(15)22/h4-5,7-9,11,13,21-22H,6,10H2,1-3H3
SMILES (Click to copy)
C12OC(C)C(C)(C)C1=CC1CC(C3C(O)=CC(O)=CC=3)COC=1C=2

References

Taxonomy Information

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

Other Databases

CHEBI ID
178215
METABOLOMICS ID
FLIC1LNF0002
PubChem CID
14237677

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 302.64
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.45
Molar Refractivity 92.27

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Updated at
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