Structure Database (LMSD)

Common Name
Oxyisocyclointegrin
Systematic Name
Synonyms
LM ID
LMPK12111540
Formula
C21H20O7
Exact Mass
Calculate m/z
384.120905
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CLBXZXANZHXYLN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3
SMILES (Click to copy)
C12=C(O)C=C(OC)C=C1OC1C3=CC=C(O)C=C3OC(C(O)(C)C)CC=1C2=O

Other Databases

HMDB ID
HMDB0030621
CHEBI ID
175892
METABOLOMICS ID
FL3FRNNR0006
PubChem CID
44258671

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 341.03
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.59
Molar Refractivity 101.00

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Updated at
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