Structure Database (LMSD)

Common Name
Kaempferol 7-methyl ether 3-apiosyl-(1->5)-apiosyl-(1->2)-[rhamnosyl-(1->6)-glucoside]
Systematic Name
Synonyms
LM ID
LMPK12112584
Formula
C38H48O23
Exact Mass
Calculate m/z
872.258645
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
YAVAWTLXHOTOBW-ZBXIDWJBSA-N
InChi (Click to copy)
InChI=1S/C38H48O23/c1-14-22(42)25(45)27(47)33(57-14)53-9-20-23(43)26(46)30(61-36-32(49)38(51,13-56-36)12-55-35-31(48)37(50,10-39)11-54-35)34(59-20)60-29-24(44)21-18(41)7-17(52-2)8-19(21)58-28(29)15-3-5-16(40)6-4-15/h3-8,14,20,22-23,25-27,30-36,39-43,45-51H,9-13H2,1-2H3/t14-,20+,22-,23+,25+,26-,27+,30+,31-,32-,33+,34-,35-,36-,37+,38+/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO3)(CO[C@H]3[C@H](O)[C@](CO3)(CO)O)O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCAGS0012
PubChem CID
44259566

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 7
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 727.79
Topological Polar Surface Area 364.32
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 2.75
Molar Refractivity 207.47

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Created at
-
Updated at
2nd Jan 2022