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CHEBI:218978 - Nannocystin A

ChEBI IDCHEBI:218978
ChEBI NameNannocystin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H55Cl2N3O9
Net Charge0
Average Mass816.820
Monoisotopic Mass815.33154
SMILESCC[C@H](C)[C@H]1C(=O)N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(C)(C)O)C(=O)O[C@H](c2ccccc2)[C@H](C)/C=C/C=C(\C)[C@H](OC)C[C@@H]2O[C@@]2(C)C(=O)N1C
InChIInChI=1S/C42H55Cl2N3O9/c1-10-23(2)33-38(50)45-30(21-26-19-28(43)34(48)29(44)20-26)37(49)46-36(41(5,6)53)39(51)55-35(27-17-12-11-13-18-27)25(4)16-14-15-24(3)31(54-9)22-32-42(7,56-32)40(52)47(33)8/h11-20,23,25,30-33,35-36,48,53H,10,21-22H2,1-9H3,(H,45,50)(H,46,49)/b16-14+,24-15+/t23-,25+,30+,31+,32-,33-,35-,36+,42+/m0/s1
InChIKeyPEOAVEOEVIQCMT-XWDGXJISSA-N
Species of MetaboliteComponentSourceComments
Nannocystisspecies (ncbitaxon:1962667) - PubMed (26031409)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Nannocystin A (CHEBI:218978) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-7-[(3,5-dichloro-4-hydroxyphenyl)methyl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-diene-2,5,8,11-tetrone
Manual XrefsDatabases
35000299ChemSpider