DB3

(11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide

Created:	2010-12-06
Last modified:	2011-06-04

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2 entries where DB3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	137
Chiral Atom Count	8
Bond Count	137
Aromatic Bond Count	0

2D diagram of DB3

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Chemical Component Summary
Name	(11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
Systematic Name (OpenEye OEToolkits)	(11Z,14E)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-octadecan-2-yl]icosa-11,14-dienamide
Formula	C₄₄ H₈₃ N O₉
Molecular Weight	770.131
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)CCCCCCCCC\C=C/C/C=C/CCCCC
SMILES	CACTVS	3.370	CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC
SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)O
Canonical SMILES	CACTVS	3.370	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)CCCCCCCCC\C=C/C/C=C/CCCCC
Canonical SMILES	OpenEye OEToolkits	1.7.0	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)CCCCCCCCC/C=C\C/C=C/CCCCC)O)O
InChI	InChI	1.03	InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11+,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1
InChIKey	InChI	1.03	WSXMIFGRYXQZQZ-HJCGRHBQSA-N

Related Resource References

Resource Name	Reference
PubChem	50990900

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.