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
Formula
C37H58O9
Exact Mass
Calculate m/z
646.408085
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Other acyl sugars [SL05]

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

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

Other Databases

PubChem CID
171120357

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