Structure Database (LMSD)

Common Name
Rhamnetin 3-(3''''-p-coumaryl-rhamnosyl)(1->3)-rhamnosyl-(1->6)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112606
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)
XDOLXXPUESIUMX-FDFGIFNJSA-N
InChi (Click to copy)
InChI=1S/C43H48O22/c1-16-30(50)39(64-43-36(56)38(29(49)17(2)60-43)63-27(48)11-6-18-4-8-20(44)9-5-18)35(55)41(59-16)58-15-26-31(51)33(53)34(54)42(62-26)65-40-32(52)28-24(47)13-21(57-3)14-25(28)61-37(40)19-7-10-22(45)23(46)12-19/h4-14,16-17,26,29-31,33-36,38-39,41-47,49-51,53-56H,15H2,1-3H3/b11-6+/t16-,17-,26-,29+,30+,31+,33+,34-,35-,36-,38-,39-,41-,42+,43+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(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]5[C@H](O)[C@H](OC(/C=C/C6C=CC(O)=CC=6)=O)[C@@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCCGA0009
PubChem CID
44259585

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 4.92
Molar Refractivity 225.60

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Created at
-
Updated at
4th Jan 2022