Halobacillin (CHEBI:202622)

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CHEBI:202622 - Halobacillin

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ChEBI ID	CHEBI:202622
ChEBI Name	Halobacillin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C53H94N8O12
Net Charge	0
Average Mass	1035.379
Monoisotopic Mass	1034.69912
SMILES	CCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)O1
InChI	InChI=1S/C53H94N8O12/c1-12-14-15-16-17-18-19-20-21-22-23-36-29-43(63)55-37(24-25-42(54)62)47(66)56-38(26-31(3)4)48(67)57-39(27-32(5)6)50(69)60-45(34(9)10)52(71)59-41(30-44(64)65)49(68)58-40(28-33(7)8)51(70)61-46(35(11)13-2)53(72)73-36/h31-41,45-46H,12-30H2,1-11H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t35-,36-,37+,38+,39+,40+,41+,45+,46+/m1/s1
InChIKey	IJMDOTXFQGFKQU-ZVHYYWKSSA-N

Species of Metabolite	Component	Source	Comments
Bacillus (ncbitaxon:1386)	-	DOI (10.1016/s0040-4039(00)77249-2)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Halobacillin (CHEBI:202622) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
2-[(3S,6S,9S,12S,15S,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2R)-butan-2-yl]-25-dodecyl-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid

Manual Xrefs	Databases
78436898	ChemSpider