Structure Database (LMSD)

Common Name
Viscutin 2
Systematic Name
5,7,3',4'-Tetrahydroxyflavan 5-O- (2-caffeoyl-β-D-xylopyranoside)
Synonyms
LM ID
LMPK12020266
Formula
C29H28O12
Exact Mass
Calculate m/z
568.15808
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)
QTZATSRJHQIPRH-MSWXGZRYSA-N
InChi (Click to copy)
InChI=1S/C29H28O12/c30-16-11-24-17(4-7-23(39-24)15-3-6-19(32)21(34)10-15)25(12-16)40-29-28(27(37)22(35)13-38-29)41-26(36)8-2-14-1-5-18(31)20(33)9-14/h1-3,5-6,8-12,22-23,27-35,37H,4,7,13H2/b8-2+/t22-,23+,27+,28-,29+/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(/C=C/C3C=C(O)C(O)=CC=3)=O)[C@@H](O)[C@H](O)CO2)C=1

Other Databases

METABOLOMICS ID
FL6FACGS0003
PubChem CID
44257192

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 492.20
Topological Polar Surface Area 199.74
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 3.79
Molar Refractivity 143.17

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Created at
-
Updated at
12th Apr 2022