Structure Database (LMSD)

Common Name
Calabricoside B
Systematic Name
Synonyms
  • Quercetin 3-(4'''-caffeoylrhamnosyl)-(1->2)-alpha-L-arabinopyranoside-7-glucoside
LM ID
LMPK12112268
Formula
C41H44O23
Exact Mass
Calculate m/z
904.227345
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)
BHZKXYVGAILXRA-DUXRVPMWSA-N
InChi (Click to copy)
InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/b7-3+/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(/C=C/C4C=CC(O)=C(O)C=4)=O)[C@H](C)O3)[C@@H](O)[C@@H](O)CO2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

CHEBI ID
65551
METABOLOMICS ID
FL5FACGS0115
PubChem CID
11072999

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 755.59
Topological Polar Surface Area 381.09
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.58
Molar Refractivity 217.85

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Created at
-
Updated at
9th Jan 2022