Structure Database (LMSD)

Common Name
Wanepimedoside A
Systematic Name
Synonyms
  • 8-(3''-Hydroxy-3''-methylbutyl)kaempferol 4'-methyl ether 3-rhamnosyl-(1->2)-rhamnoside
LM ID
LMPK12112030
Formula
C33H42O15
Exact Mass
Calculate m/z
678.252375
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)
BVEUNAOFYLSYJU-NLDOALJTSA-N
InChi (Click to copy)
InChI=1S/C33H42O15/c1-13-21(36)24(39)26(41)31(44-13)48-30-25(40)22(37)14(2)45-32(30)47-29-23(38)20-19(35)12-18(34)17(10-11-33(3,4)42)28(20)46-27(29)15-6-8-16(43-5)9-7-15/h6-9,12-14,21-22,24-26,30-32,34-37,39-42H,10-11H2,1-5H3/t13-,14-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=C(CCC(O)(C)C)C=2O1

Other Databases

METABOLOMICS ID
FL5FABGI0028
PubChem CID
101999901

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 595.69
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 4.69
Molar Refractivity 172.37

Admin

Created at
-
Updated at
6th Jan 2022