Structure Database (LMSD)

Common Name
Helieianeoside C
Systematic Name
Synonyms
  • Quercetin 3-xylosyl-(1->4)-[xylosyl-(1->6)-glucosyl-(1->2)-rhamnoside]
LM ID
LMPK12112250
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)
QXIJGBONMUSOEG-YQGCXHMISA-N
InChi (Click to copy)
InChI=1S/C37H46O24/c1-10-30(59-35-27(50)22(45)17(43)8-54-35)29(52)33(61-36-28(51)25(48)23(46)19(58-36)9-55-34-26(49)21(44)16(42)7-53-34)37(56-10)60-32-24(47)20-15(41)5-12(38)6-18(20)57-31(32)11-2-3-13(39)14(40)4-11/h2-6,10,16-17,19,21-23,25-30,33-46,48-52H,7-9H2,1H3/t10-,16+,17+,19+,21-,22-,23+,25-,26+,27+,28+,29+,30-,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@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)O3)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0085
PubChem CID
91758418

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 7
Aromatic Rings 3
Rotatable Bonds 10
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
9th Jan 2022