Structure Database (LMSD)

Common Name
Pennelliiside A
Systematic Name
2,3,4-O-triisobutyryl d-glucose
Synonyms
LM ID
LMSL05000009
Formula
C18H30O9
Exact Mass
Calculate m/z
390.188985
Status
Curated
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)
NVEWKQZGZJWFKH-SXHVGMSVSA-N
InChi (Click to copy)
InChI=1S/C18H30O9/c1-8(2)15(20)25-12-11(7-19)24-18(23)14(27-17(22)10(5)6)13(12)26-16(21)9(3)4/h8-14,18-19,23H,7H2,1-6H3/t11-,12-,13+,14-,18?/m1/s1
SMILES (Click to copy)
OC1[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](CO)O1

Other Databases

PubChem CID
14153949

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 378.79
Topological Polar Surface Area 130.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 2.12
Molar Refractivity 95.17

Admin

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