CHEBI:224691 - 1'-hydroxyisochainin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 1'-hydroxyisochainin
ChEBI ID CHEBI:224691
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C33H54O11
Net Charge 0
Average Mass 626.784
Monoisotopic Mass 626.36661
InChI InChI=1S/C33H54O11/c1-4-12-29(40)32-31(42)20-27(38)18-25(36)16-23(34)15-24(35)17-26(37)19-30(41)21(2)13-10-8-6-5-7-9-11-14-28(39)22(3)44-33(32)43/h5-11,13-14,22-32,34-42H,4,12,15-20H2,1-3H3/b6-5+,9-7+,10-8+,14-11+,21-13-/t22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32+/m0/s1
InChIKey KNCFCXVSJDEECT-GLYORSCVSA-N
SMILES O=C1O[C@H]([C@@H](O)C=CC=CC=CC=CC=C([C@H](O)C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@H]([C@H]1[C@@H](O)CCC)O)O)O)O)O)O)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing 1'-hydroxyisochainin (CHEBI:224691) is a macrolide (CHEBI:25106)
IUPAC Name
(3R,4R,6R,8S,10R,12R,14R,16R,17Z,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one