CHEBI:213420 - Cyanopeptolin 1138

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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 1138
ChEBI ID CHEBI:213420
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C55H75N7O17S
Net Charge 0
Average Mass 1138.300
Monoisotopic Mass 1137.49402
InChI InChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-11-10-12-14-36/h10-18,21-24,31-33,39-47,63-65H,8-9,19-20,25-30H2,1-7H3,(H,56,69)(H,57,70)(H,58,66)(H,59,68)(H,60,67)(H,74,75,76)
InChIKey IPSPUQFSLMOERD-UHFFFAOYSA-N
SMILES S(=O)(=O)(OCC(OC)C(=O)NC(C(=O)NC1C(=O)NC(C(=O)NC2C(=O)N(C(C(CC)C)C(N(C(C(NC(C(OC1C)=O)C(CC)C)=O)CC3=CC=CC=C3)C)=O)C(O)CC2)CCC4=CC=C(O)C=C4)CCC5=CC=C(O)C=C5)O
Metabolite of Species Details
Planktothrix (NCBI:txid54304) 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 1138 (CHEBI:213420) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[3-[[1-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate