CHEBI:202021 - Phomarol

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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 Phomarol
ChEBI ID CHEBI:202021
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O4
Net Charge 0
Average Mass 398.543
Monoisotopic Mass 398.24571
InChI InChI=1S/C25H34O4/c1-4-5-22-25(3,28)21-9-8-20-17-7-6-14-10-15(26)11-16(27)12-18(14)19(17)13-23(29-22)24(20,21)2/h4-7,15-16,20-23,26-28H,8-13H2,1-3H3/b5-4+/t15-,16-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKey IVFLABXZDZRHJH-LYVWAABPSA-N
SMILES O1[C@@H](/C=C/C)[C@](O)([C@H]2CC[C@@H]3[C@@]2([C@H]1CC=4C5=C(C[C@@H](O)C[C@H](C5)O)C=CC34)C)C
Metabolite of Species Details
Phomaspecies (NCBI:txid1707701) See: DOI
ChEBI Ontology
Outgoing Phomarol (CHEBI:202021) is a organic heterotricyclic compound (CHEBI:26979)
Phomarol (CHEBI:202021) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,7R,9S,14R,16S,17R,18S,21S)-17,21-dimethyl-16-[(E)-prop-1-enyl]-15-oxapentacyclo[12.6.1.02,12.05,11.018,21]henicosa-2(12),3,5(11)-triene-7,9,17-triol
Manual Xref Database
58196872 ChemSpider
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