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CHEBI:219175 - Microbacterin A

ChEBI IDCHEBI:219175
ChEBI NameMicrobacterin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC91H152N20O22
Net Charge0
Average Mass1878.335
Monoisotopic Mass1877.13901
SMILESCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H](O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@](C)(CC)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)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/C91H152N20O22/c1-26-90(24,81(131)95-42-39-66(116)98-59(48-52(5)6)71(121)105-88(20,21)80(130)109-85(14,15)77(127)100-58(47-51(3)4)70(120)93-40-37-64(114)92-43-46-112)106-72(122)60(49-53(7)8)99-65(115)38-41-94-76(126)67(117)84(12,13)103-68(118)54(9)96-75(125)63-36-32-45-111(63)83(133)91(25,27-2)107-73(123)61(50-57-33-29-28-30-34-57)101-78(128)86(16,17)108-79(129)87(18,19)104-69(119)55(10)97-74(124)62-35-31-44-110(62)82(132)89(22,23)102-56(11)113/h28-30,33-34,51-55,58-63,67,112,117H,26-27,31-32,35-50H2,1-25H3,(H,92,114)(H,93,120)(H,94,126)(H,95,131)(H,96,125)(H,97,124)(H,98,116)(H,99,115)(H,100,127)(H,101,128)(H,102,113)(H,103,118)(H,104,119)(H,105,121)(H,106,122)(H,107,123)(H,108,129)(H,109,130)/t54-,55-,58-,59-,60-,61-,62-,63-,67-,90+,91+/m0/s1
InChIKeyZIWFEHAHHMAUGF-NOXNPAQRSA-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 A (CHEBI:219175) 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-[[(2R)-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-oxobutan-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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