CHEBI:214754 - Cyanopeptolin 1034

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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 Cyanopeptolin 1034
ChEBI ID CHEBI:214754
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H78N8O13
Net Charge 0
Average Mass 1035.250
Monoisotopic Mass 1034.56883
InChI InChI=1S/C53H78N8O13/c1-6-8-9-10-14-20-42(63)55-38(26-28-44(65)66)48(68)59-46-33(4)74-53(73)45(32(3)7-2)58-49(69)40(30-35-21-23-36(62)24-22-35)60(5)52(72)41(31-34-17-12-11-13-18-34)61-43(64)27-25-39(51(61)71)57-47(67)37(56-50(46)70)19-15-16-29-54/h11-13,17-18,21-24,32-33,37-41,43,45-46,62,64H,6-10,14-16,19-20,25-31,54H2,1-5H3,(H,55,63)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,65,66)
InChIKey VRDHHEHNPQTZLR-UHFFFAOYSA-N
SMILES O=C1OC(C(NC(=O)C(NC(=O)CCCCCCC)CCC(=O)O)C(=O)NC(C(=O)NC2CCC(N(C(C(N(C(C(NC1C(CC)C)=O)CC3=CC=C(O)C=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CCCCN)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) 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 Cyanopeptolin 1034 (CHEBI:214754) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
5-[[15-(4-aminobutyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid