CHEBI:201563 - Enduracidin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Enduracidin
ChEBI ID CHEBI:201563
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C107H138Cl2N26O31.H2O
Net Charge 0
Average Mass 2373.350
Monoisotopic Mass 2370.95040
InChI InChI=1S/C107H138Cl2N26O31.H2O/c1-7-51(2)17-12-10-8-9-11-13-19-76(144)120-74(47-77(145)146)92(152)126-80-55(6)166-102(162)86(60-28-38-68(143)39-29-60)132-88(148)52(3)117-90(150)73(46-63-49-116-104(112)119-63)124-106(164)134-100(160)84(61-43-69(108)87(147)70(109)44-61)128-93(153)75(50-136)123-97(157)81(56-20-30-64(139)31-21-56)127-91(151)72(45-62-48-115-103(111)118-62)122-89(149)71(18-16-41-114-105(113)163)121-94(154)78(53(4)137)125-98(158)82(57-22-32-65(140)33-23-57)130-99(159)83(58-24-34-66(141)35-25-58)129-95(155)79(54(5)138)133-107(165)135(42-15-14-40-110)101(161)85(131-96(80)156)59-26-36-67(142)37-27-59;/h9,11,13,19-39,43-44,51-55,62-63,71-75,78-86,136-143,147H,7-8,10,12,14-18,40-42,45-50,110H2,1-6H3,(H,117,150)(H,120,144)(H,121,154)(H,122,149)(H,123,157)(H,125,158)(H,126,152)(H,127,151)(H,128,153)(H,129,155)(H,130,159)(H,131,156)(H,132,148)(H,133,165)(H,145,146)(H3,111,115,118)(H3,112,116,119)(H3,113,114,163)(H2,124,134,160,164);1H2
InChIKey NJCUSQKMYNTYOW-UHFFFAOYSA-N
SMILES ClC1=C(O)C(Cl)=CC(=C1)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(N(C(C(NC(C(C(OC(C(NC(C(NC(C(NC(NC2=O)=O)CC3N=C(N)NC3)=O)C)=O)C4=CC=C(O)C=C4)=O)C)NC(=O)C(NC(=O)C=CC=CCCCCC(CC)C)CC(=O)O)=O)C5=CC=C(O)C=C5)=O)CCCCN)=O)C(O)C)C6=CC=C(O)C=C6)C7=CC=C(O)C=C7)C(O)C)CCCNC(=O)N)CC8N=C(N)NC8)C9=CC=C(O)C=C9)CO.O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Enduracidin (CHEBI:201563) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
4-[[41-(4-aminobutyl)-9,23-bis[(2-amino-4,5-dihydro-1H-imidazol-4-yl)methyl]-26-[3-(carbamoylamino)propyl]-14-(3,5-dichloro-4-hydroxyphenyl)-29,38-bis(1-hydroxyethyl)-17-(hydroxymethyl)-3,20,32,35,43-pentakis(4-hydroxyphenyl)-6,47-dimethyl-2,5,8,11,13,16,19,22,25,28,31,34,37,40,42,45-hexadecaoxo-1-oxa-4,7,10,12,15,18,21,24,27,30,33,36,39,41,44-pentadecazacycloheptatetracont-46-yl]amino]-3-[[(2E,4E)-10-methyldodeca-2,4-dienoyl]amino]-4-oxobutanoic acid;hydrate
Manual Xref Database
57564094 ChemSpider
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