Structure Database (LMSD)

Systematic Name
(9R,10S)-rel-(-)-9,10-bis(Acetyloxy)-9,10-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Synonyms
LM ID
LMPK12110183
Formula
C25H24O8
Exact Mass
Calculate m/z
452.14712
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)
WFAOFDKMYNXISN-BJKOFHAPSA-N
InChi (Click to copy)
InChI=1S/C25H24O8/c1-13(26)30-23-21-19(33-25(3,4)24(23)31-14(2)27)12-18(29-5)20-16(28)11-17(32-22(20)21)15-9-7-6-8-10-15/h6-12,23-24H,1-5H3/t23-,24+/m0/s1
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)OC=1C=C2OC

Other Databases

CHEBI ID
188112
METABOLOMICS ID
FL3FA9NP0006
PubChem CID
11080904

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 402.84
Topological Polar Surface Area 103.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 5.65
Molar Refractivity 120.37

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Updated at
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