Structure Database (LMSD)

Common Name
Miconioside B
Systematic Name
Farrerol 7-O-β-D-apiofuranosyl(1->6)-β-D-glucopyranoside
Synonyms
  • 5,7,4-Trihydroxy-6,8-di-C-methylflavanone 7-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside
LM ID
LMPK12140234
Formula
C28H34O14
Exact Mass
Calculate m/z
594.19486
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KABGCWRGCBCLOH-YFVJAWDISA-N
InChi (Click to copy)
InChI=1S/C28H34O14/c1-11-19(32)18-15(31)7-16(13-3-5-14(30)6-4-13)40-24(18)12(2)23(11)42-26-22(35)21(34)20(33)17(41-26)8-38-27-25(36)28(37,9-29)10-39-27/h3-6,16-17,20-22,25-27,29-30,32-37H,7-10H2,1-2H3/t16-,17+,20+,21-,22+,25-,26-,27+,28+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@](CO)(O)CO3)O2)C(C)=C(O)C2C(=O)C[C@@H](C3C=CC(O)=CC=3)OC=2C=1C

Other Databases

METABOLOMICS ID
FL2FAAGM0004
PubChem CID
11093171

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 513.94
Topological Polar Surface Area 231.27
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.21
Molar Refractivity 144.61

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Created at
-
Updated at
26th Oct 2021