Structure Database (LMSD)

Common Name
Humionoactoside A
Systematic Name
(6R,9S)-9-O-β-D-glucopyranosyloxy-6'-O- ([''Z,1''Z,1''Z]-triene)-octadeca-6-hydroxy-9-methyl-3-oxo-α-ionol
Synonyms
LM ID
LMSL05000019
Status
Active
Exact Mass
Calculate m/z
646.408085
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QXYZYIKWSZBKLM-TXZIFINOSA-N
InChi (Click to copy)
InChI=1S/C37H58O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(39)44-26-30-32(40)33(41)34(42)35(46-30)45-28(3)22-23-37(43)27(2)24-29(38)25-36(37,4)5/h7-8,10-11,13-14,22-24,28,30,32-35,40-43H,6,9,12,15-21,25-26H2,1-5H3/b8-7-,11-10-,14-13-,23-22+/t28-,30+,32+,33-,34+,35+,37-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\C/C=C\C/C=C\CC)(=O)OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H](C)/C=C/[C@]2(O)C(C)=CC(=O)CC2(C)C)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euphorbia humifusa (#212301)
Magnoliopsida (#3398)
A new anti-vitiligo unsaturated fatty glycoside from Euphorbia humifusa Willd.,
Nat Prod Res, 2022
Pubmed ID: 35167390

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 684.57
Topological Polar Surface Area 144.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 7.85
Molar Refractivity 182.78

Admin

Created at
28th Feb 2022
Updated at
28th Feb 2022