Structure Database (LMSD)

HO OH HO O OH HO OH HO O OH O O OH HO O O
Common Name
Eriodictyol 5,3'-di-O-glucoside
Systematic Name
5,7,3',4'-Tetrahydroxyflavanone 5,3'-di-O-glucoside
Synonyms
LM ID
LMPK12140365
Formula
C27H32O16
Exact Mass
Calculate m/z
612.16904
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)
HKQQKSZMCFFSJH-WTNGUOIHSA-N
InChi (Click to copy)
InChI=1S/C27H32O16/c28-7-17-20(33)22(35)24(37)26(42-17)40-14-3-9(1-2-11(14)31)13-6-12(32)19-15(39-13)4-10(30)5-16(19)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-5,13,17-18,20-31,33-38H,6-8H2/t13-,17+,18+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=CC=3)CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FACGS0007
PubChem CID
42607971

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 514.22
Topological Polar Surface Area 271.73
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 0.60
Molar Refractivity 143.42

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Created at
-
Updated at
13th Apr 2022