Actagardine, oxidised form (CHEBI:199163)

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CHEBI:199163 - Actagardine, oxidised form

ChEBI ID	CHEBI:199163
ChEBI Name	Actagardine, oxidised form
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C81H124N20O24S4
Net Charge	0
Average Mass	1890.267
Monoisotopic Mass	1888.79802
SMILES	CCC(C)C1NC(=O)C(C(C)C)NC(=O)C2NC(=O)CNC(=O)C3CSC(C)C(NC(=O)C4CSCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(Cc5cnc6ccccc56)C(=O)NC(C(C)C)C(=O)N4)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)N3)C(C)SCC(NC1=O)C(=O)NC(C)C(=O)NC(C(=O)O)CS(=O)C2C
InChI	InChI=1S/C81H124N20O24S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-127-40(12)62(101-73(115)51-30-126-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-63(79(121)99-60)41(13)128-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-129(125)42(14)64(95-56(104)27-85-68(52)110)80(122)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,122)(H,98,117)(H,99,121)(H,100,112)(H,101,115)(H,105,106)(H,123,124)
InChIKey	LOHAAMWDKJNSML-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Actinoplanes (ncbitaxon:1865)	-	PubMed (2211371)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Actagardine, oxidised form (CHEBI:199163) is a polypeptide (CHEBI:15841)

IUPAC Name
11-[[18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-di(butan-2-yl)-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-propan-2-yl-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid

IUPAC Name

11-[[18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-di(butan-2-yl)-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-propan-2-yl-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid

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78443905	ChemSpider