CHEBI:200575 - Cyanopeptolin 960

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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 960
ChEBI ID CHEBI:200575
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C45H64N6O15S
Net Charge 0
Average Mass 961.090
Monoisotopic Mass 960.41504
InChI InChI=1S/C45H64N6O15S/c1-8-25(3)36-45(60)66-27(5)37(49-41(56)34(64-7)24-65-67(61,62)63)42(57)46-31(20-17-28-15-18-30(52)19-16-28)39(54)47-32-21-22-35(53)51(43(32)58)38(26(4)9-2)44(59)50(6)33(40(55)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-53H,8-9,17,20-24H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H,61,62,63)/t25-,26-,27+,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1
InChIKey UGFHKRCKPZSIIX-LUSPZTBSSA-N
SMILES S(=O)(=O)(OC[C@@H](OC)C(=O)N[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N([C@@H]([C@H](CC)C)C(N([C@H](C(N[C@H](C(O[C@@H]1C)=O)[C@H](CC)C)=O)CC3=CC=CC=C3)C)=O)[C@H](O)CC2)CCC4=CC=C(O)C=C4)O
Metabolite of Species Details
Planktothrix agardhii (NCBI:txid1160) 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 960 (CHEBI:200575) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(2R)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-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]-2-methoxy-3-oxopropyl] hydrogen sulate
Manual Xref Database
78439620 ChemSpider
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