ComXRO-H-1 pheromone (CHEBI:212493)

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CHEBI:212493 - ComXRO-H-1 pheromone

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ChEBI ID	CHEBI:212493
ChEBI Name	ComXRO-H-1 pheromone
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C51H74N8O10S
Net Charge	0
Average Mass	991.266
Monoisotopic Mass	990.52486
SMILES	CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)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](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI	InChI=1S/C51H74N8O10S/c1-30(2)12-11-13-32(5)21-23-51-29-42(47(66)54-38(16-9-10-24-52)45(64)57-41(49(68)69)27-33-17-19-34(60)20-18-33)59(50(51)58-37-15-8-7-14-35(37)51)48(67)40(28-43(61)62)56-46(65)39(26-31(3)4)55-44(63)36(53)22-25-70-6/h7-8,12,14-15,17-21,31,36,38-42,50,58,60H,9-11,13,16,22-29,52-53H2,1-6H3,(H,54,66)(H,55,63)(H,56,65)(H,57,64)(H,61,62)(H,68,69)/b32-21+/t36-,38-,39-,40-,41-,42-,50+,51+/m0/s1
InChIKey	XBGSJQGPTZXUSI-GMERONARSA-N

Species of Metabolite	Component	Source	Comments
Bacillus mojavensis RO-H-1 = KCTC 3706 (ncbitaxon:1051501)	-	PubMed (17617699)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	ComXRO-H-1 pheromone (CHEBI:212493) is a oligopeptide (CHEBI:25676)

IUPAC Name
(3S)-4-[(2S,3aR,8bR)-2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-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-methylpentanoyl]amino]-4-oxobutanoic acid