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]dodecanamide (CHEBI:226419)

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CHEBI:226419 - 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]dodecanamide

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ChEBI ID	CHEBI:226419
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]dodecanamide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C40H65N11O12
Net Charge	0
Average Mass	892.025
Monoisotopic Mass	891.48142
SMILES	CCCCCCCCCCCC(=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/C40H65N11O12/c1-4-5-6-7-8-9-10-11-12-13-32(55)51-34(24(3)52)39(61)44-20-33(56)46-23(2)35(57)50-29-21-63-40(62)27(15-17-31(42)54)48-36(58)26(14-16-30(41)53)47-37(59)28(49-38(29)60)18-25-19-43-22-45-25/h19,22-24,26-29,34,52H,4-18,20-21H2,1-3H3,(H2,41,53)(H2,42,54)(H,43,45)(H,44,61)(H,46,56)(H,47,59)(H,48,58)(H,49,60)(H,50,57)(H,51,55)/t23-,24+,26-,27-,28-,29-,34-/m0/s1
InChIKey	OWDOAIJHHSFXIW-VCJCTMQHSA-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]dodecanamide (CHEBI:226419) 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]dodecanamide

Manual Xrefs	Databases
8899708	ChemSpider