Structure Database (LMSD)

O O OH HO O HO O O
Systematic Name
2,3-di-O-hexanoyl-α-glucopyranose
Synonyms
LM ID
LMSL05000001
Formula
C18H32O8
Exact Mass
Calculate m/z
376.20972
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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
14212402

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