chloroorienticin B (CHEBI:76058)

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CHEBI:76058 - chloroorienticin B

ChEBI ID	CHEBI:76058
ChEBI Name	chloroorienticin B
Stars
Definition	A glycopeptide that is isolated from Amycolatopsis orientalis.
Last Modified	23 April 2015
Submitter	Steve
Downloads	Molfile

Formula	C66H75Cl2N9O24
Net Charge	0
Average Mass	1449.271
Monoisotopic Mass	1447.43020
SMILES	CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
InChI	InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1
InChIKey	ATHQCOUEZPBNLP-JWYJDYCQSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.

ChEBI Ontology

Outgoing Relation(s)
	chloroorienticin B (CHEBI:76058) has functional parent vancomycin aglycone (CHEBI:47724)
	chloroorienticin B (CHEBI:76058) has role antimicrobial agent (CHEBI:33281)
	chloroorienticin B (CHEBI:76058) has role bacterial metabolite (CHEBI:76969)
	chloroorienticin B (CHEBI:76058) is a cyclic ether (CHEBI:37407)
	chloroorienticin B (CHEBI:76058) is a glycopeptide (CHEBI:24396)
	chloroorienticin B (CHEBI:76058) is a heterodetic cyclic peptide (CHEBI:24533)
	chloroorienticin B (CHEBI:76058) is a monosaccharide derivative (CHEBI:63367)
	chloroorienticin B (CHEBI:76058) is a organochlorine compound (CHEBI:36683)
	chloroorienticin B (CHEBI:76058) is a polyphenol (CHEBI:26195)
	chloroorienticin B (CHEBI:76058) is conjugate base of chloroorienticin B(1+) (CHEBI:75963)
Incoming Relation(s)
Incoming Relation(s)	chloroorienticin B(1+) (CHEBI:75963) is conjugate acid of chloroorienticin B (CHEBI:76058)

IUPAC Name
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^3,6.2^14,17.1^8,12.1^29,33.0^10,25.0^34,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

IUPAC Name

(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^3,6.2^14,17.1^8,12.1^29,33.0^10,25.0^34,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

Manual Xrefs	Databases
CPD-15748	MetaCyc

Registry Numbers	Sources
Reaxys:6797909	Reaxys
CAS:118373-81-2	ChemIDplus

Citations