N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyldecanamide (CHEBI:211307)

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CHEBI:211307 - N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyldecanamide

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ChEBI ID	CHEBI:211307
ChEBI Name	N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyldecanamide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C39H63N11O12
Net Charge	0
Average Mass	877.998
Monoisotopic Mass	877.46577
SMILES	CC(C)CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H]1COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cncn2)NC1=O)[C@@H](C)O
InChI	InChI=1S/C39H63N11O12/c1-21(2)10-8-6-5-7-9-11-31(54)50-33(23(4)51)38(60)43-18-32(55)45-22(3)34(56)49-28-19-62-39(61)26(13-15-30(41)53)47-35(57)25(12-14-29(40)52)46-36(58)27(48-37(28)59)16-24-17-42-20-44-24/h17,20-23,25-28,33,51H,5-16,18-19H2,1-4H3,(H2,40,52)(H2,41,53)(H,42,44)(H,43,60)(H,45,55)(H,46,58)(H,47,57)(H,48,59)(H,49,56)(H,50,54)/t22-,23+,25-,26-,27-,28-,33-/m0/s1
InChIKey	UYANQJWOWNJUER-KGBHGKHYSA-N

Species of Metabolite	Component	Source	Comments
Bacillus (ncbitaxon:1386)	-	PubMed (11087590)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyldecanamide (CHEBI:211307) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyldecanamide

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