CHEBI:215835 - (22E)-5alpha-Ergosta-7,22-diene-3beta,5,6alpha-triol 6-palmitate

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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 (22E)-5alpha-Ergosta-7,22-diene-3beta,5,6alpha-triol 6-palmitate
ChEBI ID CHEBI:215835
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H76O4
Net Charge 0
Average Mass 669.088
Monoisotopic Mass 668.57436
InChI InChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-40-30-36-38-25-24-37(34(5)23-22-33(4)32(2)3)42(38,6)28-27-39(36)43(7)29-26-35(45)31-44(40,43)47/h22-23,30,32-35,37-40,45,47H,8-21,24-29,31H2,1-7H3/b23-22+/t33-,34+,35-,37+,38-,39-,40-,42+,43+,44-/m0/s1
InChIKey ONJYKWSANGGHSP-DMYFEHIWSA-N
SMILES O=C(O[C@H]1C=C2[C@H](CC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)[C@@]4([C@]1(O)C[C@@H](O)CC4)C)CCCCCCCCCCCCCCC
Metabolite of Species Details
Aspergillus awamori (NCBI:txid105351) See: DOI
ChEBI Ontology
Outgoing (22E)-5alpha-Ergosta-7,22-diene-3beta,5,6alpha-triol 6-palmitate (CHEBI:215835) is a ergostanoid (CHEBI:50403)
IUPAC Name
[(3S,5R,6S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hexadecanoate
Manual Xref Database
20575927 ChemSpider
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