Structure Database (LMSD)

Common Name
Moralbanone
Systematic Name
Synonyms
LM ID
LMPK12110901
Formula
C30H34O6
Exact Mass
Calculate m/z
490.23554
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)
KVTGJUFKNDYOTO-VQCWNDBCSA-N
InChi (Click to copy)
InChI=1S/C30H34O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-23-25(33)16-26(34)29-27(35)17-28(36-30(23)29)22-14-12-21(31)15-24(22)32/h7,9,11-12,14-17,31-34H,5-6,8,10,13H2,1-4H3/b19-9+,20-11+
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=CC=3O)OC=1C(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)=C(O)C=C2O

Other Databases

CHEBI ID
186041
METABOLOMICS ID
FL3FALNI0012
PubChem CID
5319892

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 481.48
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 8.14
Molar Refractivity 143.80

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Updated at
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