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CHEBI:212506 - ComXRO-C-2 pheromone

ChEBI IDCHEBI:212506
ChEBI NameComXRO-C-2 pheromone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H70N10O12
Net Charge0
Average Mass967.135
Monoisotopic Mass966.51747
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N(C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)[C@@H](C)O)[C@H]1Nc1ccccc12
InChIInChI=1S/C47H70N10O12/c1-26(2)11-8-12-27(3)13-9-14-28(4)20-21-47-24-35(42(67)55-34(23-37(61)62)40(65)52-25-38(63)64)57(45(47)56-31-16-7-6-15-30(31)47)44(69)33(18-19-36(59)60)54-41(66)32(17-10-22-51-46(49)50)53-43(68)39(48)29(5)58/h6-7,11,13,15-16,20,29,32-35,39,45,56,58H,8-10,12,14,17-19,21-25,48H2,1-5H3,(H,52,65)(H,53,68)(H,54,66)(H,55,67)(H,59,60)(H,61,62)(H,63,64)(H4,49,50,51)/b27-13+,28-20+/t29-,32+,33+,34+,35+,39+,45-,47-/m1/s1
InChIKeyZLQRDKLMKRAJCL-MXZPFILYSA-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-C-2 pheromone (CHEBI:212506) is a peptide (CHEBI:16670)
IUPAC Name 
(4S)-5-[(2S,3aR,8bR)-2-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoyl]-8b-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-3-yl]-4-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid