Structure Database (LMSD)

Common Name
Cajaisoflavone
Systematic Name
Synonyms
LM ID
LMPK12050308
Formula
C26H26O7
Exact Mass
Calculate m/z
450.167855
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZCGBVHBPKBFGFW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3C(OC)=CC(O)=C(C/C=C(\C)/C)C=3O)=COC=1C=2

Other Databases

HMDB ID
HMDB0034020
CHEBI ID
176138
METABOLOMICS ID
FLIAALNP0001
PubChem CID
44257320

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 411.35
Topological Polar Surface Area 111.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.46
Molar Refractivity 126.96

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Updated at
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