CHEBI:222006 - Ichthyopeptin A

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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 Ichthyopeptin A
ChEBI ID CHEBI:222006
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H70N8O14
Net Charge 0
Average Mass 1043.185
Monoisotopic Mass 1042.50115
InChI InChI=1S/C53H70N8O14/c1-7-29(4)43-53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(51(37)72)45(28(2)3)52(73)60(6)39(48(69)58-43)26-31-11-9-8-10-12-31/h8-20,28-30,36-40,42-45,62-64,66H,7,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30+,36-,37-,38-,39?,40?,42+,43-,44-,45-/m0/s1
InChIKey HUXQLCBYRTWEFS-FEJKOTDMSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)C(O)CC2=CC=C(O)C=C2)CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H]3CC[C@H](N([C@H](C(N(C(C(N[C@H]1[C@H](CC)C)=O)CC4=CC=CC=C4)C)=O)C(C)C)C3=O)O)CC5=CC=C(O)C=C5)C
Metabolite of Species Details
Microcystis ichthyoblabe (NCBI:txid75561) 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 Ichthyopeptin A (CHEBI:222006) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Manual Xref Database
23285257 ChemSpider
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