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CHEBI:198021 - Thuricin 439A

ChEBI IDCHEBI:198021
ChEBI NameThuricin 439A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC79H130N22O22S2
Net Charge0
Average Mass1804.175
Monoisotopic Mass1802.91715
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](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@@H](C)O)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(N)=O)C(C)C)C(C)C
InChIInChI=1S/C79H130N22O22S2/c1-34(2)23-48(71(115)88-42(16)67(111)92-50(31-102)69(113)84-27-54(105)83-28-56(107)95-60(37(7)8)77(121)97-58(35(3)4)65(81)109)91-76(120)62(39(11)12)100-78(122)63(40(13)14)101-79(123)64(44(18)103)96-57(108)30-85-70(114)51(32-124)93-66(110)41(15)87-55(106)29-86-74(118)59(36(5)6)98-73(117)52(33-125)94-68(112)43(17)89-75(119)61(38(9)10)99-72(116)49(90-53(104)25-80)24-45-26-82-47-22-20-19-21-46(45)47/h19-22,26,34-44,48-52,58-64,82,102-103,124-125H,23-25,27-33,80H2,1-18H3,(H2,81,109)(H,83,105)(H,84,113)(H,85,114)(H,86,118)(H,87,106)(H,88,115)(H,89,119)(H,90,104)(H,91,120)(H,92,111)(H,93,110)(H,94,112)(H,95,107)(H,96,108)(H,97,121)(H,98,117)(H,99,116)(H,100,122)(H,101,123)/t41-,42-,43-,44+,48-,49-,50-,51-,52-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKeyLCBKCUWHVJLAKY-SWDWMASZSA-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 439A (CHEBI:198021) is a polypeptide (CHEBI:15841)
IUPAC Name 
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[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]-N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
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