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CHEBI:212290 - ComXRO-E-2 pheromone

ChEBI IDCHEBI:212290
ChEBI NameComXRO-E-2 pheromone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H66N8O10
Net Charge0
Average Mass915.102
Monoisotopic Mass914.49019
SMILESCC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H]2Nc3ccccc3[C@@]2(C/C=C(\C)CCC=C(C)C)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C48H66N8O10/c1-6-30(5)41(55-39(58)27-49)44(63)53-36(25-31-15-8-7-9-16-31)45(64)56-37(43(62)51-34(20-22-40(59)60)42(61)52-35(46(65)66)19-21-38(50)57)26-48(24-23-29(4)14-12-13-28(2)3)32-17-10-11-18-33(32)54-47(48)56/h7-11,13,15-18,23,30,34-37,41,47,54H,6,12,14,19-22,24-27,49H2,1-5H3,(H2,50,57)(H,51,62)(H,52,61)(H,53,63)(H,55,58)(H,59,60)(H,65,66)/b29-23+/t30-,34-,35-,36-,37-,41-,47+,48+/m0/s1
InChIKeyZFPZTNIVOFLUOV-BTKAXFBHSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (16407988)
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-E-2 pheromone (CHEBI:212290) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[(2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
Manual XrefsDatabases
4593677ChemSpider