Structure Database (LMSD)

Common Name
Vicenin-2,6''-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110255
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
FPFNLDJEHQMVJM-YVTPDNDBSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c34-6-13-19(38)24(43)28(47)32(51-13)18-23(42)17(22(41)16-11(37)5-12(50-30(16)18)9-1-3-10(36)4-2-9)31-27(46)25(44)21(40)15(52-31)8-49-33-29(48)26(45)20(39)14(7-35)53-33/h1-5,13-15,19-21,24-29,31-36,38-48H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,29-,31+,32+,33-/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1

Other Databases

METABOLOMICS ID
FL3FAACS0062
PubChem CID
44257711

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 356.56
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 20
logP 0.91
Molar Refractivity 179.22

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Created at
-
Updated at
21st Dec 2021