EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:228291 - astropectenol A

ChEBI IDCHEBI:228291
ChEBI Nameastropectenol A
Stars
Last Modified20 December 2023
SubmitterAdnan
DownloadsMolfile
FormulaC27H46O3
Net Charge0
Average Mass418.662
Monoisotopic Mass418.34470
SMILES[H]C(=O)C1C2C[C@@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@]3([H])[C@H](C)CCCC(C)C)[C@]12O
InChIInChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-23-25(20,4)14-12-24-26(5)13-11-19(29)15-21(26)22(16-28)27(23,24)30/h16-24,29-30H,6-15H2,1-5H3/t18-,19+,20-,21?,22?,23?,24?,25-,26+,27-/m1/s1
InChIKeyXZVFKHAABZAWQF-UEJQZEMRSA-N
Species of MetaboliteComponentSourceComments
Astropecten polyacanthus (ncbitaxon:60560) - PubMed (24088696)
Roles Classification
Biological Roles:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
ChEBI Ontology
Outgoing Relation(s)
astropectenol A (CHEBI:228291) has role animal metabolite (CHEBI:75767)
astropectenol A (CHEBI:228291) has role marine metabolite (CHEBI:76507)
astropectenol A (CHEBI:228291) is a 3β-hydroxy steroid (CHEBI:36836)
astropectenol A (CHEBI:228291) is a C27-steroid (CHEBI:131619)
astropectenol A (CHEBI:228291) is a steroid aldehyde (CHEBI:131565)
IUPAC Name 
(3R,3aR,5bS,8S,10aR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]hexadecahydrocyclopenta[a]fluorene-10-carbaldehyde
Citations