Structure Database (LMSD)

Common Name
Koaburanin
Systematic Name
Synonyms
LM ID
LMPK12020253
Formula
C21H24O8
Exact Mass
Calculate m/z
404.14712
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
AAHNTCWRJBNODQ-UZQFATADSA-N
InChi (Click to copy)
InChI=1S/C21H24O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-8-14(23)13-6-7-15(28-16(13)9-12)11-4-2-1-3-5-11/h1-5,8-9,15,17-26H,6-7,10H2/t15?,17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=CC=CC=3)CCC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL6FA9GS0001
PubChem CID
44257184

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 355.10
Topological Polar Surface Area 132.98
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.35
Molar Refractivity 103.68

Admin

Created at
-
Updated at
15th Oct 2021