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CHEBI:212515 - ComX168 pheromone

ChEBI IDCHEBI:212515
ChEBI NameComX168 pheromone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC65H99N15O17
Net Charge0
Average Mass1362.595
Monoisotopic Mass1361.73434
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1[C@H]2Nc3ccccc3[C@@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C65H99N15O17/c1-9-37(6)52(77-57(91)46-23-15-29-79(46)60(94)44(30-50(84)85)75-54(88)38(7)66)58(92)78-53(39(8)81)59(93)73-42(22-14-28-70-64(68)69)55(89)74-43(24-25-48(67)82)61(95)80-47(56(90)71-33-49(83)72-45(62(96)97)31-51(86)87)32-65(40-20-10-11-21-41(40)76-63(65)80)27-26-36(5)19-13-18-35(4)17-12-16-34(2)3/h10-11,16,18,20-21,26,37-39,42-47,52-53,63,76,81H,9,12-15,17,19,22-25,27-33,66H2,1-8H3,(H2,67,82)(H,71,90)(H,72,83)(H,73,93)(H,74,89)(H,75,88)(H,77,91)(H,78,92)(H,84,85)(H,86,87)(H,96,97)(H4,68,69,70)/b35-18+,36-26+/t37-,38-,39+,42-,43-,44-,45-,46-,47-,52-,53-,63+,65+/m0/s1
InChIKeyBRBQLEGGBIKJGL-LFRJQVSFSA-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)
ComX168 pheromone (CHEBI:212515) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[2-[[(2S,3aR,8bR)-3-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]-8b-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetyl]amino]butanedioic acid