CHEBI:202377 - Stemphone

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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 Stemphone
ChEBI ID CHEBI:202377
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ChemicalBook:CB3169304, eMolecules:530368, ZINC000001530303
Download Molfile XML SDF
Formula C30H42O8
Net Charge 0
Average Mass 530.658
Monoisotopic Mass 530.28797
InChI InChI=1S/C30H42O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h9,14,16,20-21,24-25,27,34-35H,10-13H2,1-8H3/b15-9+/t16-,20+,21+,24+,25+,27+,29-,30+/m0/s1
InChIKey CGFWCZMBHASRBJ-CCZFOCGKSA-N
SMILES O=C1C=2O[C@]3([C@@H]([C@@]4([C@H](O[C@@H](C(O)(C)C)CC4)CC3)C)[C@@H](C2C(=O)C=C1[C@@H]([C@H](OC(=O)C)/C(=C/C)/C)C)O)C
Metabolite of Species Details
Stemphylium (NCBI:txid95729) See: DOI
ChEBI Ontology
Outgoing Stemphone (CHEBI:202377) is a oxanes (CHEBI:46942)
IUPAC Name
[(E,2S,3S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate
Manual Xref Database
4945829 ChemSpider
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