Structure Database (LMSD)

Common Name
Artonin O
Systematic Name
Synonyms
LM ID
LMPK12111512
Formula
C30H30O7
Exact Mass
Calculate m/z
502.199155
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)
RREWBAHJGHVXMY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H30O7/c1-13(2)7-9-16-20(31)12-21-23(25(16)32)27(34)19-11-18(15(5)6)22-24(30(19)37-21)26(33)17(10-8-14(3)4)28(35)29(22)36/h7-8,12,18,31-32,35H,5,9-11H2,1-4,6H3
SMILES (Click to copy)
C12=C(O)C(C/C=C(/C)\C)=C(O)C=C1OC1C3C(=O)C(C/C=C(/C)\C)=C(O)C(=O)C=3C(C(C)=C)CC=1C2=O

Other Databases

METABOLOMICS ID
FL3FQUNR0001
PubChem CID
44258659

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 497.07
Topological Polar Surface Area 123.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.65
Molar Refractivity 138.55

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Updated at
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