ComXRO-B-1 pheromone (CHEBI:212500)

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CHEBI:212500 - ComXRO-B-1 pheromone

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ChEBI ID	CHEBI:212500
ChEBI Name	ComXRO-B-1 pheromone
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C50H67N9O10S2
Net Charge	0
Average Mass	1018.273
Monoisotopic Mass	1017.44523
SMILES	CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N1[C@H]2Nc3ccccc3[C@@]2(C/C=C(\C)CCC=C(C)C)C[C@H]1C(=O)N[C@@H](Cc1cncn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI	InChI=1S/C50H67N9O10S2/c1-29(2)9-8-10-30(3)17-20-50-26-41(46(66)55-38(24-32-27-52-28-53-32)45(65)57-40(48(68)69)23-31-13-15-33(60)16-14-31)59(49(50)58-36-12-7-6-11-34(36)50)47(67)39(25-42(61)62)56-44(64)37(19-22-71-5)54-43(63)35(51)18-21-70-4/h6-7,9,11-17,27-28,35,37-41,49,58,60H,8,10,18-26,51H2,1-5H3,(H,52,53)(H,54,63)(H,55,66)(H,56,64)(H,57,65)(H,61,62)(H,68,69)/b30-17+/t35-,37-,38-,39-,40-,41-,49+,50+/m0/s1
InChIKey	SUMSDGZTEOAGNZ-BYLMMOJWSA-N

Species of Metabolite	Component	Source	Comments
Bacillus (ncbitaxon:1386)	-	DOI (10.1271/bbb.80006)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	ComXRO-B-1 pheromone (CHEBI:212500) is a oligopeptide (CHEBI:25676)

IUPAC Name
(3S)-4-[(2S,3aR,8bR)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-3-yl]-3-[[(2S)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-4-methylsulanylbutanoyl]amino]-4-oxobutanoic acid