Structure Database (LMSD)

Common Name
Hispaglabridin A
Systematic Name
Synonyms
LM ID
LMPK12080013
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

String Representations

InChiKey (Click to copy)
HZHXMXSXYQCAIG-KRWDZBQOSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC[C@@]([H])(C3C(O)=C(C/C=C(\C)/C)C(O)=CC=3)CC=1C=C2

References

Taxonomy Information

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

Other Databases

KEGG ID
C10425
CHEBI ID
5730
METABOLOMICS ID
FLIC1LNP0002
PubChem CID
442774

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 383.86
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.08
Molar Refractivity 116.03

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Created at
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Updated at
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