21-deoxyconcanamycin A (CHEBI:77921)

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CHEBI:77921 - 21-deoxyconcanamycin A

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ChEBI ID	CHEBI:77921
ChEBI Name	21-deoxyconcanamycin A
Stars
Definition	A macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-carbamoyl-2,6-dideoxy-β-D-arabino-hexopyranosyl residue.
Last Modified	6 August 2014
Submitter	Steve
Downloads	Molfile

Formula	C46H75NO13
Net Charge	0
Average Mass	850.100
Monoisotopic Mass	849.52384
SMILES	[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2([H])C[C@@H](O[C@H]3C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O3)[C@H](C)[C@@H](/C=C/C)O2)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]1OC
InChI	InChI=1S/C46H75NO13/c1-13-16-34-28(7)36(58-39-22-33(48)44(31(10)56-39)60-46(47)53)23-37(57-34)29(8)42(51)30(9)43-35(54-11)18-15-17-24(3)19-26(5)40(49)32(14-2)41(50)27(6)20-25(4)21-38(55-12)45(52)59-43/h13,15-18,20-21,26-37,39-44,48-51H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,38-21-/t26-,27-,28-,29-,30+,31-,32+,33-,34-,35+,36-,37-,39+,40+,41-,42+,43-,44-/m1/s1
InChIKey	XCZVWWKOXCRUSR-WKCHOFOOSA-N

Roles Classification

Biological Role:

antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.

ChEBI Ontology

Outgoing Relation(s)
	21-deoxyconcanamycin A (CHEBI:77921) is a carbamate ester (CHEBI:23003)
	21-deoxyconcanamycin A (CHEBI:77921) is a enol ether (CHEBI:47985)
	21-deoxyconcanamycin A (CHEBI:77921) is a macrolide antibiotic (CHEBI:25105)
	21-deoxyconcanamycin A (CHEBI:77921) is a monosaccharide derivative (CHEBI:63367)
	21-deoxyconcanamycin A (CHEBI:77921) is a semisynthetic derivative (CHEBI:72588)
	21-deoxyconcanamycin A (CHEBI:77921) is a tetrol (CHEBI:33573)

IUPAC Name
(1R,5R)-1,5-anhydro-3-O-(4-O-carbamoyl-2,6-dideoxy-β-D-arabino-hexopyranosyl)-2,4-dideoxy-5-{(2S,3S,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol

Manual Xrefs	Databases
US5610178	Patent

Registry Numbers	Sources
Reaxys:9112049	Reaxys

Citations