Structure Database (LMSD)

Systematic Name
Butyl 3'-O-acetyl-2'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside
Synonyms
LM ID
LMSL05000007
Formula
C34H56O15
Exact Mass
Calculate m/z
704.361925
Status
Active
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)
WXMKBABSBCDFIM-RIVFBRQSSA-N
InChi (Click to copy)
InChI=1S/C34H56O15/c1-11-13-15-41-33-27(24(37)26(48-32(40)19(7)8)22(45-33)16-42-30(38)17(3)4)49-34-29(46-23(36)14-12-2)28(44-21(10)35)25(20(9)43-34)47-31(39)18(5)6/h17-20,22,24-29,33-34,37H,11-16H2,1-10H3/t20-,22+,24-,25-,26+,27+,28+,29+,33+,34-/m0/s1
SMILES (Click to copy)
O(CCCC)[C@H]1[C@H](O[C@H]2[C@H](OC(CCC)=O)[C@H](OC(C)=O)[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
56940686

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 2
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 690.69
Topological Polar Surface Area 192.79
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 15
logP 6.43
Molar Refractivity 176.41

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Created at
-
Updated at
26th Oct 2021