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CHEBI:203654 - Deoxymulundocandin

ChEBI IDCHEBI:203654
ChEBI NameDeoxymulundocandin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H77N7O15
Net Charge0
Average Mass992.178
Monoisotopic Mass991.54776
SMILESCCC(C)CCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(CO)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O
InChIInChI=1S/C48H77N7O15/c1-5-26(2)14-12-10-8-6-7-9-11-13-15-37(62)49-32-22-36(61)44(66)53-46(68)40-41(63)27(3)23-55(40)47(69)33(25-56)50-45(67)39(35(60)20-29-16-18-30(58)19-17-29)52-43(65)34-21-31(59)24-54(34)48(70)38(28(4)57)51-42(32)64/h16-19,26-28,31-36,38-41,44,56-61,63,66H,5-15,20-25H2,1-4H3,(H,49,62)(H,50,67)(H,51,64)(H,52,65)(H,53,68)
InChIKeyGWBOEEVOSDBARW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (1624363)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Deoxymulundocandin (CHEBI:203654) is a oligopeptide (CHEBI:25676)
IUPAC Name 
12-methyl-N-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]tetradecanamide
Manual XrefsDatabases
170918ChemSpider