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CHEBI:215470 - Micropeptin HH992

ChEBI IDCHEBI:215470
ChEBI NameMicropeptin HH992
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H72N8O13
Net Charge0
Average Mass993.169
Monoisotopic Mass992.52188
SMILESCO[C@@H]1CC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N12
InChIInChI=1S/C50H72N8O13/c1-26(2)21-34-48(67)57(8)37(23-30-13-11-10-12-14-30)45(64)55-41(28(5)6)50(69)71-29(7)42(47(66)54-35(22-27(3)4)49(68)58-36(44(63)53-34)19-20-40(58)70-9)56-43(62)33(25-39(51)61)52-46(65)38(60)24-31-15-17-32(59)18-16-31/h10-18,26-29,33-38,40-42,59-60H,19-25H2,1-9H3,(H2,51,61)(H,52,65)(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t29-,33+,34+,35+,36+,37+,38-,40-,41+,42+/m1/s1
InChIKeyZXKMRIUULRZARB-AELUZKBCSA-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 HH992 (CHEBI:215470) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(3S,6S,7R,10S,13S,16S,19S,22R)-13-benzyl-22-methoxy-7,14-dimethyl-3,16-bis(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10-propan-2-yl-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
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