Structure Database (LMSD)

Common Name
Quercetin 3-xylosyl-(1->3)-rhanosyl-(1->6)-[apiosyl-(1->2)-galactoside]
Systematic Name
Synonyms
LM ID
LMPK12112251
Formula
C37H46O24
Exact Mass
Calculate m/z
874.23791
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)
DJANCFXQRLPCSH-NDHSUZAKSA-N
InChi (Click to copy)
InChI=1S/C37H46O24/c1-11-21(44)29(59-33-26(49)22(45)17(43)7-53-33)27(50)34(56-11)54-8-19-23(46)25(48)31(61-36-32(51)37(52,9-38)10-55-36)35(58-19)60-30-24(47)20-16(42)5-13(39)6-18(20)57-28(30)12-2-3-14(40)15(41)4-12/h2-6,11,17,19,21-23,25-27,29,31-36,38-46,48-52H,7-10H2,1H3/t11-,17+,19+,21-,22-,23+,25-,26+,27+,29+,31+,32-,33-,34+,35-,36-,37+/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@](CO3)(CO)O)[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
FL5FACGS0086
PubChem CID
44259295

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 7
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 719.28
Topological Polar Surface Area 395.55
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 2.15
Molar Refractivity 204.24

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Created at
-
Updated at
2nd Jan 2022