Structure Database (LMSD)

Common Name
Pinocembrin 7-rhamnosylglucoside
Systematic Name
Pinocembrin 7-O-neohesperidoside
Synonyms
LM ID
LMPK12140136
Formula
C27H32O13
Exact Mass
Calculate m/z
564.184295
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)
UVPBNPUZWAOBQX-AFUJZTQMSA-N
InChi (Click to copy)
InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2O[C@]([H])(C3C=CC=CC=3)CC(=O)C2=C(O)C=1

Other Databases

KEGG ID
C09828
CHEBI ID
8222
METABOLOMICS ID
FL2FA9GS0001
PubChem CID
442454

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 487.85
Topological Polar Surface Area 211.04
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.28
Molar Refractivity 138.09

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Created at
-
Updated at
26th Oct 2021