Structure Database (LMSD)

Common Name
Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(E)-caffeoylglactoside)
Systematic Name
Synonyms
LM ID
LMPK12111968
Formula
C41H44O22
Exact Mass
Calculate m/z
888.23243
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)
AUTADROYLXMWLA-JGXLISBOSA-N
InChi (Click to copy)
InChI=1S/C41H44O22/c1-16-28(48)31(51)33(53)38(58-16)56-13-25-29(49)32(52)36(62-26(47)9-3-17-2-8-21(44)22(45)10-17)39(61-25)59-20-11-23(46)27-24(12-20)60-34(18-4-6-19(43)7-5-18)35(30(27)50)63-40-37(54)41(55,14-42)15-57-40/h2-12,16,25,28-29,31-33,36-40,42-46,48-49,51-55H,13-15H2,1H3/b9-3+/t16-,25+,28-,29+,31+,32-,33+,36+,37-,38+,39+,40-,41+/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@@H]2OC[C@@](CO)(O)[C@H]2O)C(=O)C2C(O)=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3OC(/C=C/C3C=CC(O)=C(O)C=3)=O)=CC=2O1

Other Databases

CHEBI ID
168296
METABOLOMICS ID
FL5FAAGS0134
PubChem CID
44259038

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 746.80
Topological Polar Surface Area 360.86
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 3.87
Molar Refractivity 216.19

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Updated at
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