LIPID MAPS

Structure Database (LMSD)

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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

Main

Classification

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viscum tuberculatum (#1874191)

Magnoliopsida (#3398)

New insect growth inhibitory flavan glycosides from Viscum tuberculatum,
Tetrahedron Letts, 1987

DOI: 10.1016/S0040-4039(00)95874-X

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID

168665

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