EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:200575 - Cyanopeptolin 960

ChEBI IDCHEBI:200575
ChEBI NameCyanopeptolin 960
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H64N6O15S
Net Charge0
Average Mass961.101
Monoisotopic Mass960.41504
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OC)[C@@H](C)OC1=O
InChIInChI=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
InChIKeyUGFHKRCKPZSIIX-LUSPZTBSSA-N
Species of MetaboliteComponentSourceComments
Planktothrix agardhii (ncbitaxon:1160) - PubMed (19115837)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78439620ChemSpider