EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:202406 - Thuricin 439B

ChEBI IDCHEBI:202406
ChEBI NameThuricin 439B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC79H129N21O23S2
Net Charge0
Average Mass1805.159
Monoisotopic Mass1803.90116
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)(O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc2ccccc12)NC(=O)CN)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C79H129N21O23S2/c1-35(2)23-48(70(113)87-43(16)66(109)91-50(32-101)68(111)83-28-55(104)82-29-57(106)95-61(38(7)8)77(120)99-64(41(13)14)78(121)122)90-75(118)63(40(11)12)98-76(119)60(37(5)6)94-53(102)25-79(18,123)100-58(107)31-84-69(112)51(33-124)92-65(108)42(15)86-56(105)30-85-73(116)59(36(3)4)96-72(115)52(34-125)93-67(110)44(17)88-74(117)62(39(9)10)97-71(114)49(89-54(103)26-80)24-45-27-81-47-22-20-19-21-46(45)47/h19-22,27,35-44,48-52,59-64,81,101,123-125H,23-26,28-34,80H2,1-18H3,(H,82,104)(H,83,111)(H,84,112)(H,85,116)(H,86,105)(H,87,113)(H,88,117)(H,89,103)(H,90,118)(H,91,109)(H,92,108)(H,93,110)(H,94,102)(H,95,106)(H,96,115)(H,97,114)(H,98,119)(H,99,120)(H,100,107)(H,121,122)/t42-,43-,44-,48-,49-,50-,51-,52-,59-,60-,61-,62-,63-,64-,79?/m0/s1
InChIKeyQQVGLSFLNORITR-CQYXIJSISA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - DOI (10.1016/s0378-1097(03)00086-7)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thuricin 439B (CHEBI:202406) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-sulanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulanylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
Manual XrefsDatabases
78436864ChemSpider