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CHEBI:216040 - Micropeptin A

ChEBI IDCHEBI:216040
ChEBI NameMicropeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H78N8O13
Net Charge0
Average Mass987.206
Monoisotopic Mass986.56883
SMILESCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)NC2CCC(O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C49H78N8O13/c1-8-9-10-11-12-16-38(59)51-34(22-24-40(61)62)44(64)55-42-30(6)70-49(69)41(29(4)5)54-45(65)36(27-31-17-19-32(58)20-18-31)56(7)48(68)37(26-28(2)3)57-39(60)23-21-35(47(57)67)53-43(63)33(52-46(42)66)15-13-14-25-50/h17-20,28-30,33-37,39,41-42,58,60H,8-16,21-27,50H2,1-7H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)/t30-,33+,34+,35?,36?,37+,39?,41+,42+/m1/s1
InChIKeyNIHAVBBFFMHNQH-YRYBIZJNSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1016/s0040-4039(00)61471-5)
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 A (CHEBI:216040) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4S)-5-[[(2S,8S,11R,12S,15S)-15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-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-(octanoylamino)-5-oxopentanoic acid
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78445193ChemSpider