CHEBI:204805 - anabaenopeptin DA850

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 DA850
ChEBI ID CHEBI:204805
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H62N10O9
Net Charge 0
Average Mass 851.019
Monoisotopic Mass 850.47012
InChI InChI=1S/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/m0/s1
InChIKey RAUPUVQHUFXDQT-IYLLGVDMSA-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=C(O)C=C2)=O)[C@H](CC)C)=O)NC(=O)N[C@H](C(=O)O)CCCN=C(N)N)CC3=CC=CC=C3)C)C
Metabolite of Species Details
Microcystis aeruginosa (NCBI:txid1126) See: PubMed
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 DA850 (CHEBI:204805) is a oligopeptide (CHEBI:25676)
IUPAC Name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Manual Xref Database
23243386 ChemSpider
View more database links