CHEBI:223028 - Tolypocladin J

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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 Tolypocladin J
ChEBI ID CHEBI:223028
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H50ClNO7
Net Charge 0
Average Mass 656.260
Monoisotopic Mass 655.32758
InChI InChI=1S/C37H50ClNO7/c1-31(2,38)23(40)16-18-9-10-20-21-17-19-11-14-36(41)34(7,35(19,8)26(21)39-22(20)15-18)13-12-24-37(36)28(45-37)25-27(42-24)32(3,4)46-30(43-25)29-33(5,6)44-29/h9-10,15,19,23-25,27-30,39-41H,11-14,16-17H2,1-8H3/t19-,23+,24-,25+,27-,28+,29+,30-,34+,35+,36-,37-/m0/s1
InChIKey UUTTYVLFCWEWRZ-JSQXIYQLSA-N
SMILES ClC([C@H](O)CC1=CC=2NC=3[C@@]4([C@@]5([C@](O)([C@@]67O[C@@H]6[C@@H]8O[C@H]([C@H]9OC9(C)C)OC([C@H]8O[C@H]7CC5)(C)C)CC[C@H]4CC3C2C=C1)C)C)(C)C
Metabolite of Species Details
Tolypocladium (NCBI:txid29909) See: PubMed
ChEBI Ontology
Outgoing Tolypocladin J (CHEBI:223028) is a organic heterotricyclic compound (CHEBI:26979)
Tolypocladin J (CHEBI:223028) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-7-[(2R)-3-chloro-2-hydroxy-3-methylbutyl]-22-[(2S)-3,3-dimethyloxiran-2-yl]-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5(10),6,8-tetraen-16-ol
Manual Xref Database
128442594 ChemSpider
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