Structure Database (LMSD)

O OH HO OH O O
Common Name
Sigmoidin C
Systematic Name
Synonyms
LM ID
LMPK12140418
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
RFBNSYVWJNUVHE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(24)19(10)26-20)16-9-14(23)18-13(22)7-12(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C4OC(C)(C)C=CC=4C=3)CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FACNP0001
PubChem CID
11810359

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 314.94
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.98
Molar Refractivity 94.45

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Updated at
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