Structure Database (LMSD)

O O OH OH O HO
Common Name
Shanciol
Systematic Name
Synonyms
LM ID
LMPK12020012
Formula
C25H24O6
Exact Mass
Calculate m/z
420.15729
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

String Representations

InChiKey (Click to copy)
KKBKTGYRMZXDKM-NBGIEHNGSA-N
InChi (Click to copy)
InChI=1S/C25H24O6/c1-29-22-10-14(4-8-19(22)27)25-20(28)11-18-17-6-3-13-9-15(26)5-7-16(13)24(17)23(30-2)12-21(18)31-25/h4-5,7-10,12,20,25-28H,3,6,11H2,1-2H3/t20-,25+/m0/s1
SMILES (Click to copy)
C12C3C[C@H](O)[C@@H](C4C=C(OC)C(O)=CC=4)OC=3C=C(OC)C=1C1=CC=C(O)C=C1CC2

References

Taxonomy Information

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

Other Databases

CHEBI ID
178577
METABOLOMICS ID
FL631CNC0003
PubChem CID
44257051

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 375.54
Topological Polar Surface Area 90.45
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.20
Molar Refractivity 115.75

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Updated at
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