Structure Database (LMSD)

Common Name
Axillarin 5-alpha-L-arabinosyl-(1->6)-glucoside
Systematic Name
Synonyms
  • Quercetagetin 3,6-dimethyl ether 5-alpha-L-arabinosyl-(1->6)-glucoside
LM ID
LMPK12112969
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
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)
LEJCFPWUWJJLKS-HZAIGYPQSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-39-24-12(31)6-14-16(19(35)26(40-2)23(43-14)9-3-4-10(29)11(30)5-9)25(24)45-28-22(38)20(36)18(34)15(44-28)8-42-27-21(37)17(33)13(32)7-41-27/h3-6,13,15,17-18,20-22,27-34,36-38H,7-8H2,1-2H3/t13-,15+,17-,18+,20-,21+,22+,27-,28-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(OC)C(=O)C2C(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(OC)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0065
PubChem CID
44259859

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 271.80
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.28
Molar Refractivity 152.74

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Created at
-
Updated at
2nd Jan 2022