Structure Database (LMSD)

Systematic Name
Butyl 4'-O-butanoyl-6-O-hexadecanoyl-neohesperidoside
Synonyms
  • 1-O-(4-O-butanoyl-alpha-L-rhamnopyranosyl-(1-2)-6-O-hexadecanoyl-beta-D-glucopyranosyl)-butanol
  • Butyl 4-O-butanoyl-alpha-L-rhamnopyranosyl-(1-2)-6-O-hexadecanoyl-beta-D-glucopyranoside
LM ID
LMSL05000005
Formula
C36H66O12
Exact Mass
Calculate m/z
690.45543
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)
LIKCIOINGHXXRQ-OJOWQNSLSA-N
InChi (Click to copy)
InChI=1S/C36H66O12/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-27(37)44-24-26-29(39)30(40)34(36(46-26)43-23-9-6-2)48-35-32(42)31(41)33(25(4)45-35)47-28(38)21-7-3/h25-26,29-36,39-42H,5-24H2,1-4H3/t25-,26+,29+,30-,31-,32+,33-,34+,35-,36+/m0/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC(CCC)=O)[C@H](C)O2)[C@H](OCCCC)O1)(CCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
56940684

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 2
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 706.84
Topological Polar Surface Area 174.58
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 8.27
Molar Refractivity 184.92

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Created at
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Updated at
26th Oct 2021