Structure Database (LMSD)

Systematic Name
5,7,3',4'-Tetrahydroxyflavanone 7-α-L-arabinofuranosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12140374
Formula
C26H30O15
Exact Mass
Calculate m/z
582.158475
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)
XOJWEJLMDBNZEF-LNBNUCKTSA-N
InChi (Click to copy)
InChI=1S/C26H30O15/c27-7-17-20(32)23(35)25(40-17)37-8-18-21(33)22(34)24(36)26(41-18)38-10-4-13(30)19-14(31)6-15(39-16(19)5-10)9-1-2-11(28)12(29)3-9/h1-5,15,17-18,20-30,32-36H,6-8H2/t15?,17-,18+,20-,21+,22-,23+,24+,25+,26+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O3)O2)C=C(O)C2C(=O)CC(C3C=CC(O)=C(O)C=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FACGS0016
PubChem CID
42607979

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 488.13
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.30
Molar Refractivity 136.80

Admin

Created at
-
Updated at
26th Oct 2021