Structure Database (LMSD)

Common Name
Macarangin
Systematic Name
Synonyms
LM ID
LMPK12111980
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
Status
Active
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)
MBIJQAHZUBUPNM-VIZOYTHASA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1C/C=C(/CC/C=C(/C)\C)\C

Other Databases

CHEBI ID
70022
METABOLOMICS ID
FL5FAANI0003
PubChem CID
10047854

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.42
Molar Refractivity 120.81

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Updated at
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