Structure Database (LMSD)

HO HO HO HO O O OH O O
Common Name
Pinocembroside
Systematic Name
Pinocembrin 7-O-β-D-glucoside
Synonyms
  • (2S)-7-O-beta-D-glucopyranosyl-5-hydroxyflavanone
LM ID
LMPK12140144
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
GPGFGFUBECSNTG-SFTVRKLSSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-11-6-12(23)17-13(24)8-14(29-15(17)7-11)10-4-2-1-3-5-10/h1-7,14,16,18-23,25-27H,8-9H2/t14-,16+,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=C(O)C2C(=O)C[C@@H](C3C=CC=CC=3)OC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FA9GS0009
PubChem CID
46881227

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 361.25
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.99
Molar Refractivity 104.31

Admin

Created at
-
Updated at
14th Oct 2021