Structure Database (LMSD)

Common Name
Pennelliiside C
Systematic Name
3-O-decanoyl 2,4-O-diisobutyryl-d-glucose
Synonyms
LM ID
LMSL05000011
Formula
C24H42O9
Exact Mass
Calculate m/z
474.282885
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
Solanum pennellii (#28526)
Magnoliopsida (#3398)
Pennelliisides A-C, 2,3,4-Trisubstituted Acyl Glucoses Isolated from Solanum pennellii.,
J Nat Prod, 2020
Pubmed ID: 32803973

String Representations

InChiKey (Click to copy)
LJSYEIZIEREFSJ-QGZVAWBXSA-N
InChi (Click to copy)
InChI=1S/C24H42O9/c1-6-7-8-9-10-11-12-13-18(26)31-20-19(32-22(27)15(2)3)17(14-25)30-24(29)21(20)33-23(28)16(4)5/h15-17,19-21,24-25,29H,6-14H2,1-5H3/t17-,19-,20+,21-,24?/m1/s1
SMILES (Click to copy)
CCCCCCCCCC(O[C@H]1[C@H](OC(=O)C(C)C)[C@@H](CO)OC(O)[C@@H]1OC(=O)C(C)C)=O

Other Databases

PubChem CID
155937544

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 1
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 482.59
Topological Polar Surface Area 130.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 4.60
Molar Refractivity 122.94

Admin

Created at
17th Dec 2021
Updated at
17th Dec 2021