Structure Database (LMSD)

Common Name
Marginatoside
Systematic Name
6-O-β-gentiobiosyl vitexin
Synonyms
LM ID
LMPK12110230
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/
Piper marginatum (#247692)
Magnoliopsida (#3398)
[Flavonoids from Piper marginatum isolation of a new flavonoid, the marginatoside (author's transl)],
Planta Med, 1978
Pubmed ID: 635037

String Representations

InChiKey (Click to copy)
SENLEPNWTIXIKP-TUSKIBHFSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c34-7-16-21(39)25(43)28(46)32(52-16)49-9-18-23(41)26(44)29(47)33(53-18)48-8-17-22(40)24(42)27(45)31(51-17)20-13(37)5-12(36)19-14(38)6-15(50-30(19)20)10-1-3-11(35)4-2-10/h1-6,16-18,21-29,31-37,39-47H,7-9H2/t16-,17-,18-,21-,22-,23-,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[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0037
PubChem CID
44257686

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 345.56
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 1.50
Molar Refractivity 179.65

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Created at
-
Updated at
29th Nov 2021