CHEBI:94639 - (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

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ChEBI Name (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
ChEBI ID CHEBI:94639
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C27H41NO6S
Net Charge 0
Average Mass 507.685
Monoisotopic Mass 507.26546
InChI InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/t15-,17+,20-,21-,22-,24-,27+/m0/s1
InChIKey QXRSDHAAWVKZLJ-DIZZFTFVSA-N
SMILES C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C
Roles Classification
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
(via epothilone )
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ChEBI Ontology
Outgoing (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CHEBI:94639) is a epothilone (CHEBI:60831)
Manual Xref Database
LSM-5600 LINCS
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