Structure Database (LMSD)

H O O H H OH O O O O
Common Name
Sumatrol
Systematic Name
Synonyms
LM ID
LMPK12060024
Formula
C23H22O7
Exact Mass
Calculate m/z
410.136555
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZPEHYKMRUBEPSQ-XMCHAPAWSA-N
InChi (Click to copy)
InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1
SMILES (Click to copy)
C12O[C@@]([H])(C(=C)C)CC1=C1O[C@]3([H])COC4C=C(OC)C(OC)=CC=4[C@]3([H])C(=O)C1=C(O)C=2

References

Taxonomy Information

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

Other Databases

KEGG ID
C10532
CHEBI ID
9358
METABOLOMICS ID
FLIFALNF0001
PubChem CID
442824

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 363.27
Topological Polar Surface Area 89.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.27
Molar Refractivity 109.08

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Updated at
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