A41030A (CHEBI:77036)

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CHEBI:77036 - A41030A

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ChEBI ID	CHEBI:77036
ChEBI Name	A41030A
Stars
Definition	A cyclic peptide antibiotic that is A47934 lacking the O-sulfo group; it is produced by a strain of Streptomyces toyocaensis.
Last Modified	20 January 2014
Submitter	Steve
Downloads	Molfile

Formula	C58H44Cl3N7O18
Net Charge	0
Average Mass	1233.380
Monoisotopic Mass	1231.18084
SMILES	N[C@H]1C(=O)N[C@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O
InChI	InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1
InChIKey	KJTFTWQSEBLIPM-RIZHWKQXSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	A41030A (CHEBI:77036) has role fungal metabolite (CHEBI:76946)
	A41030A (CHEBI:77036) is a cyclic ether (CHEBI:37407)
	A41030A (CHEBI:77036) is a heterodetic cyclic peptide (CHEBI:24533)
	A41030A (CHEBI:77036) is a organochlorine compound (CHEBI:36683)
	A41030A (CHEBI:77036) is a peptide antibiotic (CHEBI:25903)
	A41030A (CHEBI:77036) is a polyphenol (CHEBI:26195)
	A41030A (CHEBI:77036) is conjugate acid of A41030A(1−) (CHEBI:76894)
Incoming Relation(s)
Incoming Relation(s)	A41030A(1−) (CHEBI:76894) is conjugate base of A41030A (CHEBI:77036)

IUPAC Name
(1S,2R,19S,22R,34S,37R,40R,52R)-22-amino-5,15,43-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^3,6.2^14,17.2^19,34.1^8,12.1^23,27.1^29,33.1^41,45.0^10,37.0^46,51]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid

Synonyms	Source
7-Demethyl-64-O-demethyl-19-deoxy-22,31,45-trichlororistomycin A aglycone	ChemIDplus
Antibiotic A 41030A	ChemIDplus
desulfo-A47394	MetaCyc

Manual Xrefs	Databases
CPD-15751	MetaCyc

Registry Numbers	Sources
Reaxys:5489276	Reaxys
CAS:89139-41-3	ChemIDplus

Citations