Structure Database (LMSD)

Common Name
Pinocembrin 7-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12140138
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)
CQMSSODSJYBGIQ-NFWKTRTLSA-N
InChi (Click to copy)
InChI=1S/C21H22O8/c1-10-18(24)19(25)20(26)21(27-10)28-12-7-13(22)17-14(23)9-15(29-16(17)8-12)11-5-3-2-4-6-11/h2-8,10,15,18-22,24-26H,9H2,1H3/t10-,15?,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](C)O2)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FA9GS0003
PubChem CID
42607856

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 352.46
Topological Polar Surface Area 129.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 2.74
Molar Refractivity 102.41

Admin

Created at
-
Updated at
26th Oct 2021