EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213652 - Ngercheumicin H

ChEBI IDCHEBI:213652
ChEBI NameNgercheumicin H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H80N6O11
Net Charge0
Average Mass881.166
Monoisotopic Mass880.58851
SMILESCCCCCC/C=C\CCCCCC(O)CC(=O)NC(CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C45H80N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h15-16,27-36,38-39,52-54H,10-14,17-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)/b16-15-/t30-,31-,32?,33?,34?,35?,36+,38-,39-/m0/s1
InChIKeyMZSMZYBORPEUEF-UYAXQRLOSA-N
Species of MetaboliteComponentSourceComments
Photobacteriumspecies (ncbitaxon:660) - PubMed (24351904)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ngercheumicin H (CHEBI:213652) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadec-9-enamide
Manual XrefsDatabases
78445559ChemSpider