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CHEBI:198990 - Apicidin D1

ChEBI IDCHEBI:198990
ChEBI NameApicidin D1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H49N5O7
Net Charge0
Average Mass639.794
Monoisotopic Mass639.36320
SMILESCCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C34H49N5O7/c1-5-21(2)30-34(45)38-18-12-11-16-28(38)33(44)35-25(14-7-6-8-17-29(41)22(3)40)31(42)36-26(32(43)37-30)19-23-20-39(46-4)27-15-10-9-13-24(23)27/h9-10,13,15,20-22,25-26,28,30,40H,5-8,11-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43)/t21?,22?,25-,26-,28+,30-/m0/s1
InChIKeyBCSAECULXJTTAB-XLBNHOPESA-N
Species of MetaboliteComponentSourceComments
Fusariumspecies (ncbitaxon:29916) - PubMed (11856024)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Apicidin D1 (CHEBI:198990) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Manual XrefsDatabases
8049850ChemSpider