Structure Database (LMSD)

Common Name
Kaempferol 3-rhamnosyl-(1->2)-[xylosyl-(1->3)-rhamnosyl-(1->6)-galactoside]
Systematic Name
Synonyms
LM ID
LMPK12111932
Formula
C38H48O23
Exact Mass
Calculate m/z
872.258645
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)
BMLXJHRQBRRIJE-IWZLKQDZSA-N
InChi (Click to copy)
InChI=1S/C38H48O23/c1-11-21(43)26(48)29(51)37(56-11)61-34-27(49)24(46)19(10-54-36-30(52)32(22(44)12(2)55-36)59-35-28(50)23(45)17(42)9-53-35)58-38(34)60-33-25(47)20-16(41)7-15(40)8-18(20)57-31(33)13-3-5-14(39)6-4-13/h3-8,11-12,17,19,21-24,26-30,32,34-46,48-52H,9-10H2,1-2H3/t11-,12-,17+,19+,21-,22-,23-,24-,26+,27-,28+,29+,30+,32+,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@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0097
PubChem CID
10865825

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 7
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 727.79
Topological Polar Surface Area 375.32
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 2.83
Molar Refractivity 207.20

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Created at
-
Updated at
7th Jan 2022