CHEBI:177512 - Sagopilone

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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 Sagopilone
ChEBI ID CHEBI:177512
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H41NO6S
Net Charge 0
Average Mass 543.720
Monoisotopic Mass 543.26546
InChI InChI=1S/C30H41NO6S/c1-7-9-20-27(34)17(2)10-8-13-30(6)25(37-30)15-22(19-11-12-23-21(14-19)31-18(3)38-23)36-26(33)16-24(32)29(4,5)28(20)35/h7,11-12,14,17,20,22,24-25,27,32,34H,1,8-10,13,15-16H2,2-6H3/t17-,20+,22-,24-,25-,27-,30+/m0/s1
InChIKey BFZKMNSQCNVFGM-UCEYFQQTSA-N
SMILES S1C2=C(N=C1C)C=C([C@H]3OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](CCC[C@]4(O[C@]4(C3)[H])C)C)CC=C)(C)C)C=C2
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing Sagopilone (CHEBI:177512) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Manual Xrefs Databases
9459163 ChemSpider
D09721 KEGG DRUG
DB12391 KEGG DRUG
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Registry Number Type Source
305841-29-6 CAS Registry Number ChemIDplus