CHEBI:207302 - Actagardine, unoxidised form

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ChEBI Name Actagardine, unoxidised form
ChEBI ID CHEBI:207302
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C81H124N20O23S4
Net Charge 0
Average Mass 1874.240
Monoisotopic Mass 1872.80311
InChI InChI=1S/C81H124N20O23S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-126-41(13)63(101-73(115)51-30-125-29-45(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)100-64(80(122)99-60)42(14)127-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-128-40(12)62(95-56(104)27-85-68(52)110)79(121)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,97,121)(H,98,117)(H,99,122)(H,100,112)(H,101,115)(H,105,106)(H,123,124)
InChIKey BONKUOOMLCEDCZ-UHFFFAOYSA-N
SMILES S1C(C2NC(=O)C(NC(=O)C(NC(=O)C3NC(=O)C(NC(=O)C(NC(=O)CNC(C(NC(C(CSC3)N)=O)CO)=O)CC=4C5=C(C=CC=C5)NC4)C(C)C)C(SCC(NC(C(NC(C(NC2=O)C(CC)C)=O)CCC(=O)O)=O)C(=O)NCC(NC6C(NC(C(NC(C(NC(C1)C(=O)NC(C(=O)NC(C(=O)O)CSC6C)C)=O)C(CC)C)=O)C(C)C)=O)=O)C)CC(C)C)C
Metabolite of Species Details
Actinoplanes (NCBI:txid1865) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Actagardine, unoxidised form (CHEBI:207302) 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)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-36-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
Manual Xref Database
78444257 ChemSpider
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