Structure Database (LMSD)

Common Name
Burttinonedehydrate
Systematic Name
(S)-5,7-Dihydroxy-4'-methoxy-3'-(3-methylbutadienyl)-5'-(3-methylbut-2-enyl)flavanone
Synonyms
LM ID
LMPK12140348
Formula
C26H28O5
Exact Mass
Calculate m/z
420.193675
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)
NCRSCUAICIRLHP-DRGXBFSJSA-N
InChi (Click to copy)
InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(C/C=C(/C)\C)C(OC)=C(/C=C/C(C)=C)C=3)CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL2FABNI0007
PubChem CID
12098451

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 417.03
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.91
Molar Refractivity 122.07

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Updated at
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