Structure Database (LMSD)

Systematic Name
3',4'-Dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2'''-(1-hydroxy-1-methylethyl)-furano-(4'',5'':6,5)favanone
Synonyms
LM ID
LMPK12140576
Formula
C26H28O7
Exact Mass
Calculate m/z
452.183505
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GNUVMQAGBJMMEC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O7/c1-13(2)6-8-15-23(31-5)16-11-21(26(3,4)30)33-25(16)22-19(29)12-20(32-24(15)22)14-7-9-17(27)18(28)10-14/h6-7,9-11,20,27-28,30H,8,12H2,1-5H3
SMILES (Click to copy)
C1(OC)C(C/C=C(/C)\C)=C2OC(C3C=CC(O)=C(O)C=3)CC(=O)C2=C2OC(C(O)(C)C)=CC=12

Other Databases

METABOLOMICS ID
FL2FCCNF0001
PubChem CID
12019201

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 424.89
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.11
Molar Refractivity 123.63

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Updated at
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