Structure Database (LMSD)

Common Name
Spicoside A
Systematic Name
Synonyms
  • 6-Hydroxyluteolin 7-(6''-(E)-caffeoylglucoside)
LM ID
LMPK12111218
Formula
C30H26O15
Exact Mass
Calculate m/z
626.127175
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)
UGSXKTPGBJVRGO-UFYYKPKHSA-N
InChi (Click to copy)
InChI=1S/C30H26O15/c31-14-4-1-12(7-16(14)33)2-6-23(36)42-11-22-26(38)28(40)29(41)30(45-22)44-21-10-20-24(27(39)25(21)37)18(35)9-19(43-20)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,37-41H,11H2/b6-2+/t22-,26-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=CC(=O)C2C(O)=C(O)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FECGS0045
PubChem CID
21576580

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 519.69
Topological Polar Surface Area 259.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 3.75
Molar Refractivity 154.81

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Created at
-
Updated at
27th Dec 2021