Structure Database (LMSD)

OH OH HO OH O O
Common Name
Sigmoidin B
Systematic Name
Synonyms
LM ID
LMPK12140397
Formula
C20H20O6
Exact Mass
Calculate m/z
356.12599
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)
SFQIGPZCFNTPOD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(C/C=C(\C)/C)C=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
FL2FACNI0003
PubChem CID
11725803

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 327.30
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.72
Molar Refractivity 94.99

Admin

Created at
-
Updated at
-