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CHEBI:212511 - ComXRO-B-2 pheromone

ChEBI IDCHEBI:212511
ChEBI NameComXRO-B-2 pheromone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H80N12O15
Net Charge0
Average Mass1173.336
Monoisotopic Mass1172.58661
SMILESCC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)C(C)C)N(C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](C)O)[C@H]1Nc1ccccc12
InChIInChI=1S/C57H80N12O15/c1-29(2)11-9-12-31(5)20-21-57-26-42(51(79)66-46(30(3)4)54(82)68-22-10-15-41(68)50(78)64-40(28-70)55(83)84)69(56(57)65-37-14-8-7-13-35(37)57)53(81)39(25-44(60)74)62-45(75)27-61-49(77)38(24-43(59)73)63-52(80)47(32(6)71)67-48(76)36(58)23-33-16-18-34(72)19-17-33/h7-8,11,13-14,16-20,30,32,36,38-42,46-47,56,65,70-72H,9-10,12,15,21-28,58H2,1-6H3,(H2,59,73)(H2,60,74)(H,61,77)(H,62,75)(H,63,80)(H,64,78)(H,66,79)(H,67,76)(H,83,84)/b31-20+/t32-,36+,38+,39+,40+,41+,42+,46+,47+,56-,57-/m1/s1
InChIKeyGDYLVHYLBCYWKQ-UZHAHVFKSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - DOI (10.1271/bbb.80006)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
ComXRO-B-2 pheromone (CHEBI:212511) is a polypeptide (CHEBI:15841)
IUPAC Name 
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3aR,8bR)-3-[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid