JLS

(15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide

Created:	2013-08-01
Last modified:	2020-06-05

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4 entries where JLS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	151
Chiral Atom Count	8
Bond Count	151
Aromatic Bond Count	0

2D diagram of JLS

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Chemical Component Summary
Name	(15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide
Synonyms	PBS-44
Systematic Name (OpenEye OEToolkits)	(Z)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]tetracos-15-enamide
Formula	C₄₈ H₉₃ N O₉
Molecular Weight	828.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCC\C=C/CCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O)O
InChI	InChI	1.03	InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,40-42,44-48,50-51,53-56H,3-16,19-39H2,1-2H3,(H,49,52)/b18-17-/t40-,41+,42+,44-,45-,46-,47+,48-/m0/s1
InChIKey	InChI	1.03	QMLKBWVXCMTWOZ-WWHSRKRPSA-N

Related Resource References

Resource Name	Reference
PubChem	71737844
ChEBI	CHEBI:83272

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