Jizanpeptin B (CHEBI:209697)

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CHEBI:209697 - Jizanpeptin B

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ChEBI ID	CHEBI:209697
ChEBI Name	Jizanpeptin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C47H75BrN8O16S
Net Charge	0
Average Mass	1120.128
Monoisotopic Mass	1118.42051
SMILES	CC[C@@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)c(Br)c2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](COS(=O)(=O)O)OC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChI	InChI=1S/C47H75BrN8O16S/c1-11-25(5)37-47(65)72-27(7)38(54-43(61)36(24(3)4)52-42(60)34(70-10)23-71-73(66,67)68)44(62)50-30(15-13-14-20-49)40(58)51-31-17-19-35(57)56(45(31)63)39(26(6)12-2)46(64)55(8)32(41(59)53-37)22-28-16-18-33(69-9)29(48)21-28/h16,18,21,24-27,30-32,34-39,57H,11-15,17,19-20,22-23,49H2,1-10H3,(H,50,62)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67,68)/t25-,26+,27+,30-,31-,32-,34+,35+,36+,37-,38-,39-/m0/s1
InChIKey	FHDQVQWUFGNFOJ-JUCBTLDGSA-N

Species of Metabolite	Component	Source	Comments
Symploca (ncbitaxon:105591)	-	PubMed (29808677)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Jizanpeptin B (CHEBI:209697) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate

Manual Xrefs	Databases
65791029	ChemSpider