Structure Database (LMSD)

Common Name
Caohuoside D
Systematic Name
Synonyms
  • 8-(3''-Hydroxy-3''-methylbutyl)kaempferol 4'-methyl ether 7-glucoside
LM ID
LMPK12112031
Formula
C28H34O12
Exact Mass
Calculate m/z
562.20503
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)
IINPFAXRBBMPBJ-WPKKLUCLSA-N
InChi (Click to copy)
InChI=1S/C28H34O12/c1-28(2,37-4)10-9-15-17(38-27-24(35)22(33)20(31)18(12-29)39-27)11-16(30)19-21(32)23(34)25(40-26(15)19)13-5-7-14(36-3)8-6-13/h5-8,11,18,20,22,24,27,29-31,33-35H,9-10,12H2,1-4H3/t18-,20-,22+,24-,27-/m1/s1
SMILES (Click to copy)
C12C(CCC(OC)(C)C)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C(O)C=1C(=O)C(O)=C(C1C=CC(OC)=CC=1)O2

Other Databases

METABOLOMICS ID
FL5FABGI0029
PubChem CID
44259082

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 495.18
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 4.32
Molar Refractivity 145.28

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Created at
-
Updated at
15th Nov 2021