Structure Database (LMSD)

Systematic Name
Butyl 3'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside
Synonyms
LM ID
LMSL05000006
Status
Active
Exact Mass
Calculate m/z
662.35136
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)
AKLKNUAHQVQZQU-KPWCXXFVSA-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]1OC(COC(C(C)C)=O)[C@@H](OC(C(C)C)=O)[C@H](O)C1O[C@@H]1OC(C)[C@H](OC(C(C)C)=O)[C@H](OC(CCC)=O)C1O

References

Reference
Astonishing diversity of natural surfactants:
1. Glycosides of fatty acids and alcohols
Valery M. Dembitsky, LIPIDS
Volume 39, Number 10, 933-953 (2004)

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

Other Databases

PubChem CID

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

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Updated at
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