Structure Database (LMSD)

OH OH OH HO O O
Common Name
Remangiflavanone B
Systematic Name
5,7,2',4'-Tetrahydroxy-8-(2-isopropyl-5-methyl-5-hexenyl)flavanone
Synonyms
LM ID
LMPK12140498
Formula
C25H28O6
Exact Mass
Calculate m/z
424.18859
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
CBIZXZGHIBJYRA-CMJOXMDJSA-N
InChi (Click to copy)
InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h7-8,10-11,15,23,26-29H,1,3,5-6,9,12H2,2,4H3/t15-,23+/m1/s1
SMILES (Click to copy)
C1(O)C(C[C@H](C(C)=C)CCC(C)=C)=C2O[C@H](C3C=CC(O)=CC=3O)CC(=O)C2=C(O)C=1

References

Taxonomy Information

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

Other Databases

CHEBI ID
66298
METABOLOMICS ID
FL2FALNI0037
PubChem CID
10741001

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 411.16
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.31
Molar Refractivity 117.92

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Updated at
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