Structure Database (LMSD)

Common Name
Anadanthoside
Systematic Name
(2R,3S) -3,7,3',4'-Tetrahydroxyflavan 3-β-D-xylopyranoside
Synonyms
  • Fisetinidol 3-beta-D-xylopyranoside
LM ID
LMPK12020009
Formula
C20H22O9
Exact Mass
Calculate m/z
406.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Anadenanthera (#148670)
Magnoliopsida (#3398)
Anadanthoside: a flavanol-3-O-β-d-xylopyranoside from Anadenanthera macrocarpa,
Phytochemistry, 1999

String Representations

InChiKey (Click to copy)
AAXSQJZTSPDAGW-LKERMYKISA-N
InChi (Click to copy)
InChI=1S/C20H22O9/c21-11-3-1-9-6-16(29-20-18(26)17(25)14(24)8-27-20)19(28-15(9)7-11)10-2-4-12(22)13(23)5-10/h1-5,7,14,16-26H,6,8H2/t14-,16+,17+,18-,19-,20+/m1/s1
SMILES (Click to copy)
C12C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C3C=C(O)C(O)=CC=3)OC=1C=C(O)C=C2

Other Databases

METABOLOMICS ID
FL631CGS0001
PubChem CID
15485737

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 346.59
Topological Polar Surface Area 153.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.02
Molar Refractivity 100.63

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Created at
-
Updated at
9th Mar 2021