Structure Database (LMSD)

Common Name
Cuhuoside
Systematic Name
Synonyms
  • 8-Prenylkaempferol 4'-methyl ether 7-cellobioside
LM ID
LMPK12112010
Formula
C33H40O16
Exact Mass
Calculate m/z
692.23164
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)
NKVYGZFNIPERMA-HVQPKZNSSA-N
InChi (Click to copy)
InChI=1S/C33H40O16/c1-13(2)4-9-16-18(10-17(36)21-23(38)25(40)29(48-30(16)21)14-5-7-15(44-3)8-6-14)45-32-28(43)26(41)31(20(12-35)47-32)49-33-27(42)24(39)22(37)19(11-34)46-33/h4-8,10,19-20,22,24,26-28,31-37,39-43H,9,11-12H2,1-3H3/t19-,20-,22-,24+,26-,27-,28-,31-,32-,33+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](CO)O2)=C(C/C=C(/C)\C)C2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0008
PubChem CID
102075691

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 601.84
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 3.72
Molar Refractivity 174.17

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Created at
-
Updated at
15th Nov 2021