Structure Database (LMSD)

Common Name
Polygonatiin
Systematic Name
Synonyms
  • Vitexin 2''-O-sophoroside
LM ID
LMPK12110254
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
Status
Curated
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)
CRMYONWTUPGSBF-XAVGTCPSSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c34-7-16-22(42)25(45)30(52-33-31(26(46)23(43)18(9-36)51-33)53-32-27(47)24(44)21(41)17(8-35)50-32)29(49-16)20-13(39)5-12(38)19-14(40)6-15(48-28(19)20)10-1-3-11(37)4-2-10/h1-6,16-18,21-27,29-39,41-47H,7-9H2/t16-,17-,18-,21-,22-,23-,24+,25+,26+,27-,29+,30-,31-,32+,33+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0061
PubChem CID
44257710

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
2nd Nov 2021