CHEBI:212290 - ComXRO-E-2 pheromone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name ComXRO-E-2 pheromone
ChEBI ID CHEBI:212290
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H66N8O10
Net Charge 0
Average Mass 915.102
Monoisotopic Mass 914.49019
InChI InChI=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
InChIKey ZFPZTNIVOFLUOV-BTKAXFBHSA-N
SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC(=O)O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)[C@H](CC)C)CC2=CC=CC=C2)[C@H]3NC=4C=CC=CC4[C@]3(C1)C/C=C(/CCC=C(C)C)\C
Metabolite of Species Details
Bacillus (NCBI:txid1386) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
4593677 ChemSpider
View more database links