CHEBI:212493 - ComXRO-H-1 pheromone

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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-H-1 pheromone
ChEBI ID CHEBI:212493
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H74N8O10S
Net Charge 0
Average Mass 991.260
Monoisotopic Mass 990.52486
InChI InChI=1S/C51H74N8O10S/c1-30(2)12-11-13-32(5)21-23-51-29-42(47(66)54-38(16-9-10-24-52)45(64)57-41(49(68)69)27-33-17-19-34(60)20-18-33)59(50(51)58-37-15-8-7-14-35(37)51)48(67)40(28-43(61)62)56-46(65)39(26-31(3)4)55-44(63)36(53)22-25-70-6/h7-8,12,14-15,17-21,31,36,38-42,50,58,60H,9-11,13,16,22-29,52-53H2,1-6H3,(H,54,66)(H,55,63)(H,56,65)(H,57,64)(H,61,62)(H,68,69)/b32-21+/t36-,38-,39-,40-,41-,42-,50+,51+/m0/s1
InChIKey XBGSJQGPTZXUSI-GMERONARSA-N
SMILES S(CC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1[C@H]2NC=3C=CC=CC3[C@@]2(C/C=C(/CCC=C(C)C)\C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC4=CC=C(O)C=C4)CCCCN)CC(=O)O)CC(C)C)C
Metabolite of Species Details
Bacillus mojavensis RO-H-1 = KCTC 3706 (NCBI:txid1051501) 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-H-1 pheromone (CHEBI:212493) is a oligopeptide (CHEBI:25676)
IUPAC Name
(3S)-4-[(2S,3aR,8bR)-2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]carbamoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-3-yl]-3-[[(2S)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid