Brevicidine (CHEBI:219290)

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CHEBI:219290 - Brevicidine

ChEBI ID	CHEBI:219290
ChEBI Name	Brevicidine
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C74H106N18O17
Net Charge	0
Average Mass	1519.771
Monoisotopic Mass	1518.79833
SMILES	CCC(C)CCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1cnc2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C
InChI	InChI=1S/C74H106N18O17/c1-6-40(3)22-27-60(96)84-57(34-59(78)95)70(104)88-54(31-43-23-25-46(94)26-24-43)68(102)90-55(32-44-35-79-49-17-10-8-15-47(44)49)69(103)87-53(21-14-30-77)67(101)86-51(19-12-28-75)65(99)81-37-61(97)83-52(20-13-29-76)66(100)89-56(33-45-36-80-50-18-11-9-16-48(45)50)71(105)92-64-42(5)109-74(108)58(39-93)85-62(98)38-82-72(106)63(41(4)7-2)91-73(64)107/h8-11,15-18,23-26,35-36,40-42,51-58,63-64,79-80,93-94H,6-7,12-14,19-22,27-34,37-39,75-77H2,1-5H3,(H2,78,95)(H,81,99)(H,82,106)(H,83,97)(H,84,96)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,100)(H,90,102)(H,91,107)(H,92,105)/t40?,41-,42+,51-,52+,53+,54+,55+,56-,57+,58-,63-,64-/m0/s1
InChIKey	UNKSYZNQRBVIFM-AGEPBGDISA-N

Species of Metabolite	Component	Source	Comments
Bacillus (ncbitaxon:1386)	-	PubMed (30115920)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Brevicidine (CHEBI:219290) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2S)-5-amino-1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide

IUPAC Name

(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2S)-5-amino-1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide

Manual Xrefs	Databases
116085526	ChemSpider