Structure Database (LMSD)

OH O OH OH HO O O
Common Name
Sigmoidin D
Systematic Name
Synonyms
LM ID
LMPK12140420
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
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)
ASQDBJSRWIDYKK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-20(2)17(25)5-10-3-9(4-14(24)19(10)27-20)15-8-13(23)18-12(22)6-11(21)7-16(18)26-15/h3-4,6-7,15,17,21-22,24-25H,5,8H2,1-2H3
SMILES (Click to copy)
C1C(O)=CC2OC(C3C=C(O)C4OC(C)(C)C(O)CC=4C=3)CC(=O)C=2C=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FACNP0003
PubChem CID
42608000

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 326.37
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.16
Molar Refractivity 95.64

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Updated at
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