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CHEBI:198385 - Micropeptin T1

ChEBI IDCHEBI:198385
ChEBI NameMicropeptin T1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC55H70N8O13
Net Charge0
Average Mass1051.208
Monoisotopic Mass1050.50623
SMILESCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2cnc3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C55H70N8O13/c1-6-7-9-18-44(65)57-39(24-26-46(67)68)49(69)61-48-32(4)76-55(75)47(31(2)3)60-51(71)42(29-35-30-56-38-17-13-12-16-37(35)38)62(5)54(74)43(28-33-14-10-8-11-15-33)63-45(66)25-23-40(53(63)73)58-50(70)41(59-52(48)72)27-34-19-21-36(64)22-20-34/h8,10-17,19-22,30-32,39-43,45,47-48,56,64,66H,6-7,9,18,23-29H2,1-5H3,(H,57,65)(H,58,70)(H,59,72)(H,60,71)(H,61,69)(H,67,68)/t32-,39+,40+,41+,42+,43+,45-,47+,48+/m1/s1
InChIKeyWECHBPBIWSIRMG-NYNOFMBSSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin T1 (CHEBI:198385) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
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