CHEBI:198956 - Craterellin A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Craterellin A
ChEBI ID CHEBI:198956
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H34O4
Net Charge 0
Average Mass 362.510
Monoisotopic Mass 362.24571
InChI InChI=1S/C22H34O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-19,23-25H,5,7-9,11-12H2,1-4H3/t15-,16-,17+,18+,19+,21+,22-/m0/s1
InChIKey VBZYLQJSPMDPOO-VDUSHUSESA-N
SMILES O1[C@]2([C@H](O)C=C([C@H]([C@@H]12)O)CO)C[C@H]3C(=CC[C@@H]4[C@@]3(CCCC4(C)C)C)C
Metabolite of Species Details
Craterellus odoratus (NCBI:txid57198) See: PubMed
ChEBI Ontology
Outgoing Craterellin A (CHEBI:198956) is a secondary alcohol (CHEBI:35681)
IUPAC Name
(1S,2R,5R,6R)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
Manual Xref Database
28287127 ChemSpider
View more database links