CHEBI:220731 - Anabaenopeptin MM913

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Anabaenopeptin MM913
ChEBI ID CHEBI:220731
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H67N7O10
Net Charge 0
Average Mass 914.114
Monoisotopic Mass 913.49494
InChI InChI=1S/C49H67N7O10/c1-6-30(3)41-45(61)50-28-12-11-15-37(52-49(66)53-39(48(64)65)29-34-18-24-36(58)25-19-34)43(59)54-42(31(4)7-2)46(62)51-38(26-20-32-13-9-8-10-14-32)47(63)56(5)40(44(60)55-41)27-21-33-16-22-35(57)23-17-33/h8-10,13-14,16-19,22-25,30-31,37-42,57-58H,6-7,11-12,15,20-21,26-29H2,1-5H3,(H,50,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H2,52,53,66)/t30-,31-,37+,38-,39-,40-,41-,42-/m0/s1
InChIKey NJBYXGADSAVGAJ-CSFANIJXSA-N
SMILES O=C1N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(N[C@H](C(N[C@H]1CCC2=CC=CC=C2)=O)[C@H](CC)C)=O)NC(=O)N[C@H](C(=O)O)CC3=CC=C(O)C=C3)[C@H](CC)C)CCC4=CC=C(O)C=C4)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Anabaenopeptin MM913 (CHEBI:220731) is a oligopeptide (CHEBI:25676)
IUPAC Name
(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Manual Xref Database
78437665 ChemSpider
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