Structure Database (LMSD)

O OH OH HO O O OH OH HO O
Common Name
1-Octen-3-yl primeveroside
Systematic Name
2-(oct-1-en-3-yloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol
Synonyms
LM ID
LMFA13010064
Formula
C19H34O10
Exact Mass
Calculate m/z
422.2152
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

String Representations

InChiKey (Click to copy)
VXNMHZVTDWLWRX-ZNGULQCWSA-N
InChi (Click to copy)
InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10?,11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
SMILES (Click to copy)
C=CC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)O1)CCCCC

References

Other Databases

KEGG ID
C17614
CHEBI ID
81219
PubChem CID
46173957

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 397.80
Topological Polar Surface Area 162.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.83
Molar Refractivity 105.71

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Created at
-
Updated at
17th Jun 2024