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CHEBI:224699 - Isochainin

ChEBI IDCHEBI:224699
ChEBI NameIsochainin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H54O10
Net Charge0
Average Mass610.785
Monoisotopic Mass610.37170
SMILESCCCC[C@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(/C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C33H54O10/c1-4-5-14-29-32(41)21-28(38)19-26(36)17-24(34)16-25(35)18-27(37)20-31(40)22(2)13-11-9-7-6-8-10-12-15-30(39)23(3)43-33(29)42/h6-13,15,23-32,34-41H,4-5,14,16-21H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,22-13-/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32+/m0/s1
InChIKeyQAPUWNJNUGPVPM-SIERDDIWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (2722673)
ChEBI Ontology
Outgoing Relation(s)
Isochainin (CHEBI:224699) is a macrolide (CHEBI:25106)
IUPAC Name 
(3R,4R,6R,8S,10R,12R,14R,16R,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one