Structure Database (LMSD)

Common Name
Kaempferol 3-galactosyl-(1->6)-glucoside-7-rhamnosyl-(1->3)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111780
Formula
C39H50O24
Exact Mass
Calculate m/z
902.26921
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)
OVHQWOXKMOVDJP-OBTOLDSDSA-N
InChi (Click to copy)
InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)37(56-11)62-34-22(44)12(2)57-39(32(34)54)58-15-7-16(42)20-17(8-15)59-33(13-3-5-14(41)6-4-13)35(25(20)47)63-38-31(53)28(50)24(46)19(61-38)10-55-36-29(51)27(49)23(45)18(9-40)60-36/h3-8,11-12,18-19,21-24,26-32,34,36-46,48-54H,9-10H2,1-2H3/t11-,12-,18+,19+,21-,22-,23-,24+,26+,27-,28-,29+,30+,31+,32+,34+,36+,37-,38-,39-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0058
PubChem CID
21676318

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 753.88
Topological Polar Surface Area 395.55
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 2.13
Molar Refractivity 213.81

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Created at
-
Updated at
13th Dec 2021