Structure Database (LMSD)

Common Name
2''-O-beta-L-galactopyranosylvitexin
Systematic Name
Synonyms
LM ID
LMPK12110258
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
FYTOTHFWELWOCG-AMBXKRCHSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19+,20-,21+,22+,23-,25+,26-,27+/m1/s1
SMILES (Click to copy)
C1([C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=CC(O)=C2C(=O)C=C(C3C=CC(O)=CC=3)OC=12

Other Databases

METABOLOMICS ID
FL3FAACS0065
PubChem CID
101740946

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 264.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 1.96
Molar Refractivity 143.96

Admin

Created at
-
Updated at
15th Dec 2021