Structure Database (LMSD)

Systematic Name
2,3-di-O-hexanoyl-α-glucopyranose
Synonyms
LM ID
LMSL05000001
Status
Active
Exact Mass
Calculate m/z
376.20972
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)
SLOAWEZLWSROFF-CUWKQTPXSA-N
InChi (Click to copy)
InChI=1S/C18H32O8/c1-3-5-7-9-13(20)25-16-15(22)12(11-19)24-18(23)17(16)26-14(21)10-8-6-4-2/h12,15-19,22-23H,3-11H2,1-2H3/t12-,15-,16+,17-,18+/m1/s1
SMILES (Click to copy)
O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Datura metel (#35625)
Magnoliopsida (#3398)
6 2,3-Di-O- and 1,2,3-tri-O-acylated glucose esters from the glandular trichomes of Datura metel,
Phytochemistry, 1998

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 372.64
Topological Polar Surface Area 124.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 2.76
Molar Refractivity 95.07

Admin

Created at
-
Updated at
6th May 2020