CHEBI:205115 - Erinarol E

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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 Erinarol E
ChEBI ID CHEBI:205115
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H80O4
Net Charge 0
Average Mass 697.142
Monoisotopic Mass 696.60566
InChI InChI=1S/C46H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h24-25,32,34-37,39-42,47,49H,8-23,26-31,33H2,1-7H3/b25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1
InChIKey ACLTWGZKVIQUPD-XHAHBFBPSA-N
SMILES O=C(O[C@@H]1C[C@@]2(O)[C@]([C@@H]3C([C@H]4[C@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(C)CC3)=C[C@@H]2O)(C)CC1)CCCCCCCCCCCCCCCCC
Metabolite of Species Details
Hericium erinaceus (NCBI:txid91752) See: PubMed
ChEBI Ontology
Outgoing Erinarol E (CHEBI:205115) is a steroid ester (CHEBI:47880)
IUPAC Name
[(3S,5R,6S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate
Manual Xref Database
58133365 ChemSpider
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