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CHEBI:212373 - ComXnatto pheromone

ChEBI IDCHEBI:212373
ChEBI NameComXnatto pheromone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H80N8O9
Net Charge0
Average Mass973.270
Monoisotopic Mass972.60483
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c3ccccc3N[C@@H]2N1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C53H80N8O9/c1-7-36(6)45(47(65)56-40(51(69)70)25-26-44(62)63)58-46(64)41-23-14-30-59(41)49(67)42-24-15-31-60(42)50(68)43-32-53(28-27-35(5)19-13-18-34(4)17-12-16-33(2)3)37-20-8-9-22-39(37)57-52(53)61(43)48(66)38(55)21-10-11-29-54/h8-9,16,18,20,22,27,36,38,40-43,45,52,57H,7,10-15,17,19,21,23-26,28-32,54-55H2,1-6H3,(H,56,65)(H,58,64)(H,62,63)(H,69,70)/b34-18+,35-27+/t36-,38-,40-,41-,42-,43-,45-,52+,53+/m0/s1
InChIKeyXWQGGCZDNJIIKK-JPLJVRNSSA-N
Species of MetaboliteComponentSourceComments
Bacillus subtilis subsp. natto (ncbitaxon:86029) - PubMed (25855042)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
ComXnatto pheromone (CHEBI:212373) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3aR,8bR)-3-[(2S)-2,6-diaminohexanoyl]-8b-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]pentanedioic acid