Structure Database (LMSD)

Common Name
Remangiflavanone A
Systematic Name
5,7,4'-Trihydroxy-8-(2-isopropyl-5-methyl-5-hexenyl)flavanone
Synonyms
LM ID
LMPK12140299
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
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)
NPTHXJUVZWZDJB-HXOBKFHXSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-14(2)5-6-17(15(3)4)11-19-20(27)12-21(28)24-22(29)13-23(30-25(19)24)16-7-9-18(26)10-8-16/h7-10,12,17,23,26-28H,1,3,5-6,11,13H2,2,4H3/t17-,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=3)CC(=O)C2=C(O)C=1

Other Databases

CHEBI ID
66297
METABOLOMICS ID
FL2FAANI0025
PubChem CID
10763962

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 402.37
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.60
Molar Refractivity 116.25

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Updated at
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