Structure Database (LMSD)

Common Name
MAB3
Systematic Name
1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(2-methylbutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one
Synonyms
LM ID
LMPK12100014
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

String Representations

InChiKey (Click to copy)
AVIZABGQXBMRCJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-10,12-13,17,28-29H,5,11H2,1-4H3
SMILES (Click to copy)
C12OC(C(C)(C)O)CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)C(C)CC

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0030713
CHEBI ID
175375
METABOLOMICS ID
FLNAA9NF0002
PubChem CID
21579161

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 387.90
Topological Polar Surface Area 99.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.94
Molar Refractivity 118.92

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Created at
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Updated at
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