Structure Database (LMSD)

Common Name
Isohemiphloin
Systematic Name
(S)-8-β-D-Glucopyranosyl-4',5,7-trihydroxyflavanone
Synonyms
  • (2S)-8-beta-D-Glucopyranosyl-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
LM ID
LMPK12140224
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
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)
VPQWOQSQAVBHEV-VHLXACGYSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
80529
METABOLOMICS ID
FL2FAACS0002
PubChem CID
42607891

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 370.04
Topological Polar Surface Area 181.28
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.46
Molar Refractivity 105.45

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Created at
-
Updated at
26th Oct 2021