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CHEBI:211479 - Micropeptin 88-B

ChEBI IDCHEBI:211479
ChEBI NameMicropeptin 88-B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H74N8O16
Net Charge0
Average Mass1079.215
Monoisotopic Mass1078.52228
SMILESCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CCC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NC2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(=O)O
InChIInChI=1S/C53H74N8O16/c1-8-13-39(63)54-37(26-32-16-18-33(62)19-17-32)47(69)57-36(52(74)75)20-23-40(64)58-44-30(6)77-53(76)43(29(5)9-2)59-48(70)38(27-31-14-11-10-12-15-31)60(7)51(73)45(28(3)4)61-41(65)24-21-35(50(61)72)56-46(68)34(55-49(44)71)22-25-42(66)67/h10-12,14-19,28-30,34-38,41,43-45,62,65H,8-9,13,20-27H2,1-7H3,(H,54,63)(H,55,71)(H,56,68)(H,57,69)(H,58,64)(H,59,70)(H,66,67)(H,74,75)/t29-,30+,34-,35?,36?,37-,38-,41+,43-,44-,45-/m0/s1
InChIKeyYCVYNQFZZBCUTC-ZQKVBHRGSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - DOI (10.1016/s0040-4020(98)00242-7)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin 88-B (CHEBI:211479) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
5-[[(2S,5S,8S,11R,12S,15S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
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