Structure Database (LMSD)

Common Name
Viscutin 1
Systematic Name
5,7,3',4'-Tetrahydroxyflavan 5-O- (2-p-hydroxybenzoyl-β-D-xylopyranoside)
Synonyms
LM ID
LMPK12020265
Formula
C27H26O11
Exact Mass
Calculate m/z
526.147515
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Viscum tuberculatum (#1874191)
Magnoliopsida (#3398)
New insect growth inhibitory flavan glycosides from Viscum tuberculatum,
Tetrahedron Letts, 1987

String Representations

InChiKey (Click to copy)
TXPZFODNQVHXLF-HSTGGJSISA-N
InChi (Click to copy)
InChI=1S/C27H26O11/c28-15-4-1-13(2-5-15)26(34)38-25-24(33)20(32)12-35-27(25)37-23-11-16(29)10-22-17(23)6-8-21(36-22)14-3-7-18(30)19(31)9-14/h1-5,7,9-11,20-21,24-25,27-33H,6,8,12H2/t20-,21+,24+,25-,27+/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)CCC2=C(O[C@H]2[C@H](OC(C3C=CC(O)=CC=3)=O)[C@@H](O)[C@H](O)CO2)C=1

Other Databases

METABOLOMICS ID
FL6FACGS0002
PubChem CID
44257191

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 451.45
Topological Polar Surface Area 179.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 3.69
Molar Refractivity 131.80

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Created at
-
Updated at
12th Apr 2022