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CHEBI:224111 - Micropeptin HH978

ChEBI IDCHEBI:224111
ChEBI NameMicropeptin HH978
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H70N8O13
Net Charge0
Average Mass979.142
Monoisotopic Mass978.50623
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIInChI=1S/C49H70N8O13/c1-25(2)20-33-42(62)51-32-18-19-39(61)57(47(32)67)36(21-26(3)4)48(68)56(8)35(22-29-12-10-9-11-13-29)44(64)54-40(27(5)6)49(69)70-28(7)41(46(66)53-33)55-43(63)34(24-38(50)60)52-45(65)37(59)23-30-14-16-31(58)17-15-30/h9-17,25-28,32-37,39-41,58-59,61H,18-24H2,1-8H3,(H2,50,60)(H,51,62)(H,52,65)(H,53,66)(H,54,64)(H,55,63)/t28-,32+,33+,34+,35+,36+,37-,39-,40+,41+/m1/s1
InChIKeyIRVJVPYNSVRRCE-VQLNKVTQSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - PubMed (23718637)
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 HH978 (CHEBI:224111) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(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]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
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29784805ChemSpider