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CHEBI:219181 - Microbacterin B

ChEBI IDCHEBI:219181
ChEBI NameMicrobacterin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC90H150N20O22
Net Charge0
Average Mass1864.308
Monoisotopic Mass1863.12336
SMILESCC[C@@](C)(NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)NCCO
InChIInChI=1S/C90H150N20O22/c1-26-90(25,106-72(122)60(49-56-32-28-27-29-33-56)100-78(128)86(17,18)107-79(129)87(19,20)103-68(118)54(9)96-73(123)61-34-30-43-109(61)81(131)89(23,24)101-55(10)112)82(132)110-44-31-35-62(110)74(124)95-53(8)67(117)102-83(11,12)66(116)75(125)93-40-37-64(114)97-58(47-51(4)5)70(120)104-84(13,14)76(126)94-41-38-65(115)98-59(48-52(6)7)71(121)105-88(21,22)80(130)108-85(15,16)77(127)99-57(46-50(2)3)69(119)92-39-36-63(113)91-42-45-111/h27-29,32-33,50-54,57-62,66,111,116H,26,30-31,34-49H2,1-25H3,(H,91,113)(H,92,119)(H,93,125)(H,94,126)(H,95,124)(H,96,123)(H,97,114)(H,98,115)(H,99,127)(H,100,128)(H,101,112)(H,102,117)(H,103,118)(H,104,120)(H,105,121)(H,106,122)(H,107,129)(H,108,130)/t53-,54-,57-,58-,59-,60-,61-,62-,66-,90+/m0/s1
InChIKeyHWHOMWZHIGCMHZ-YUGPPKNGSA-N
Species of MetaboliteComponentSourceComments
Microbacterium (ncbitaxon:33882) - PubMed (25675340)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Microbacterin B (CHEBI:219181) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-1-(2-acetamido-2-methylpropanoyl)-N-[(2S)-1-[[1-[[1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(3R)-3-hydroxy-4-[[3-[[(2S)-1-[[1-[[3-[[(2S)-1-[[1-[[1-[[(2S)-1-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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