Structure Database (LMSD)

Systematic Name
Butyl 3'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside
Synonyms
LM ID
LMSL05000006
Formula
C32H54O14
Exact Mass
Calculate m/z
662.35136
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
Geranium caespitosum (#1368246)
Magnoliopsida (#3398)
Astonishing diversity of natural surfactants: 1. Glycosides of fatty acids and alcohols.,
Lipids, 2004
Pubmed ID: 15691016

String Representations

InChiKey (Click to copy)
AKLKNUAHQVQZQU-YAGAEVCQSA-N
InChi (Click to copy)
InChI=1S/C32H54O14/c1-10-12-14-39-32-27(22(34)25(45-30(38)18(7)8)20(42-32)15-40-28(36)16(3)4)46-31-23(35)26(43-21(33)13-11-2)24(19(9)41-31)44-29(37)17(5)6/h16-20,22-27,31-32,34-35H,10-15H2,1-9H3/t19-,20+,22-,23+,24-,25+,26-,27+,31-,32+/m0/s1
SMILES (Click to copy)
O(CCCC)[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](OC(=O)CCC)[C@@H](OC(C(C)C)=O)[C@H](C)O2)[C@@H](O)[C@H](OC(C(C)C)=O)[C@@H](COC(C(C)C)=O)O1

Other Databases

PubChem CID
56940685

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 649.94
Topological Polar Surface Area 186.72
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 14
logP 5.86
Molar Refractivity 166.86

Admin

Created at
-
Updated at
26th Oct 2021