Structure Database (LMSD)

Systematic Name
7-Hydroxyflavanone β-D-glucopyranoside
Synonyms
LM ID
LMPK12140006
Formula
C21H22O8
Exact Mass
Calculate m/z
402.13147
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)
HPMCYOSTTZQBAP-ZRWXNEIDSA-N
InChi (Click to copy)
InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15-,17+,18+,19-,20+,21+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC2C(=O)C[C@@H](C3C=CC=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2F19GS0001
PubChem CID
40473151

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 352.46
Topological Polar Surface Area 129.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 2.29
Molar Refractivity 102.65

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Created at
-
Updated at
26th Oct 2021