Structure Database (LMSD)

Systematic Name
Butyl 4'-O-hexadecanoyl-neohesperidoside
Synonyms
  • 1-O-(4-O-hexadecanoyl-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)-butanol
  • Butyl 4-O-hexadecanoyl-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside
LM ID
LMSL05000004
Status
Active
Exact Mass
Calculate m/z
620.413565
Formula


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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)
GSHHCUYNHSPHDT-BPSJUMPKSA-N
InChi (Click to copy)
InChI=1S/C32H60O11/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-24(34)42-29-22(3)40-31(28(38)27(29)37)43-30-26(36)25(35)23(21-33)41-32(30)39-20-7-5-2/h22-23,25-33,35-38H,4-21H2,1-3H3/t22-,23+,25+,26-,27-,28+,29-,30+,31-,32+/m0/s1
SMILES (Click to copy)
O(CCCC)[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC(CCCCCCCCCCCCCCC)=O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1

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 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 631.49
Topological Polar Surface Area 168.51
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 6.92
Molar Refractivity 166.13

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Created at
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Updated at
15th Jun 2021