Methanobactin (CHEBI:222862)

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CHEBI:222862 - Methanobactin

Default Structure

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ChEBI ID	CHEBI:222862
ChEBI Name	Methanobactin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C44H58N12O16S5
Net Charge	0
Average Mass	1171.351
Monoisotopic Mass	1170.26973
SMILES	CSCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)Sc2nc(C(=O)OC(C)C)nc2O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC2c2nc(O)c(n2)C(=S)N[C@@H](CO)C(=O)N1)C(=O)O
InChI	InChI=1S/C44H58N12O16S5/c1-19(2)72-43(70)32-54-38(66)40(55-32)77-44(71)45-14-29(60)46-24(15-57)33(61)49-27-18-76-75-17-26(35(63)47-22(42(68)69)10-12-74-3)50-34(62)25(16-58)51-39(73)30-37(65)53-31(52-30)28-5-4-11-56(28)41(67)23(48-36(27)64)13-20-6-8-21(59)9-7-20/h6-9,19,22-28,57-59,65-66H,4-5,10-18H2,1-3H3,(H,45,71)(H,46,60)(H,47,63)(H,48,64)(H,49,61)(H,50,62)(H,51,73)(H,52,53)(H,54,55)(H,68,69)/t22-,23-,24-,25-,26-,27-,28?/m0/s1
InChIKey	XOADWJQVJWCREC-DZHAIUNBSA-N

Species of Metabolite	Component	Source	Comments
Methylosinus trichosporium OB3b (ncbitaxon:595536)	-	PubMed (15361623)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Methanobactin (CHEBI:222862) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(2S)-2-[[(8S,11R,16R,19S)-23-hydroxy-11-[[(2S)-3-hydroxy-2-[[2-[(5-hydroxy-2-propan-2-yloxycarbonyl-1H-imidazol-4-yl)sulanylcarbonylamino]acetyl]amino]propanoyl]amino]-19-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-7,10,18-trioxo-21-sulanylidene-13,14-dithia-6,9,17,20,24,25-hexazatricyclo[20.2.1.02,6]pentacosa-1(24),22-diene-16-carbonyl]amino]-4-methylsulanylbutanoic acid