Structure Database (LMSD)

Common Name
Villosinol
Systematic Name
12a-Hydroxysumatrol
Synonyms
LM ID
LMPK12060041
Formula
C23H22O8
Exact Mass
Calculate m/z
426.13147
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JCJPVNDLAAXNEX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O8/c1-10(2)14-5-11-15(30-14)7-13(24)20-21(11)31-19-9-29-16-8-18(28-4)17(27-3)6-12(16)23(19,26)22(20)25/h6-8,14,19,24,26H,1,5,9H2,2-4H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3COC4=C(C=C(OC)C(OC)=C4)C3(O)C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIFHXNF0009
PubChem CID
14704458

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 372.06
Topological Polar Surface Area 109.89
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.37
Molar Refractivity 110.24

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Updated at
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