Structure Database (LMSD)

Common Name
Kaempferol 3-rhamnoside-7-[6'''-ferulyglucosyl-(1->3)-rhamnoside]
Systematic Name
Synonyms
LM ID
LMPK12111904
Formula
C43H48O22
Exact Mass
Calculate m/z
916.26373
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)
XLGPQHJWWDGNEY-DBAQLUFNSA-N
InChi (Click to copy)
InChI=1S/C43H48O22/c1-16-29(48)33(52)35(54)41(59-16)65-40-32(51)28-23(46)13-21(14-25(28)62-38(40)19-6-8-20(44)9-7-19)61-43-37(56)39(30(49)17(2)60-43)64-42-36(55)34(53)31(50)26(63-42)15-58-27(47)11-5-18-4-10-22(45)24(12-18)57-3/h4-14,16-17,26,29-31,33-37,39,41-46,48-50,52-56H,15H2,1-3H3/b11-5+/t16-,17-,26+,29-,30-,31+,33+,34-,35+,36+,37+,39+,41-,42-,43-/m0/s1
SMILES (Click to copy)
C1(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)O3)[C@H]2O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
186532
METABOLOMICS ID
FL5FAAGS0068
PubChem CID
44258974

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 781.40
Topological Polar Surface Area 349.86
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 22
logP 4.57
Molar Refractivity 225.69

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Updated at
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