CHEBI:183770 - (2beta,3beta,9epsilon,17epsilon,22R)-2,3,14,20,22-Pentahydroxyergost-7-en-6-one

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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 (2beta,3beta,9epsilon,17epsilon,22R)-2,3,14,20,22-Pentahydroxyergost-7-en-6-one
ChEBI ID CHEBI:183770
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H46O6
Net Charge 0
Average Mass 478.670
Monoisotopic Mass 478.32944
InChI InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17?,19?,21+,22-,23?,24+,25+,26+,27+,28+/m0/s1
InChIKey KQBCIGPPRFLKLS-VVHPDZBTSA-N
SMILES O[C@]12[C@@](C(CC1)[C@@](O)([C@H](O)C[C@@H](C(C)C)C)C)(CCC3[C@@]4(C(C[C@@H](O)[C@@H](O)C4)C(=O)C=C23)C)C
Metabolite of Species Details
Bombus terrestris (NCBI:txid30195) Found in hemolymph (BTO:0000572). See: MetaboLights Study
Bombus terrestris (NCBI:txid30195) Found in brain (BTO:0000142). See: MetaboLights Study
Bombus terrestris (NCBI:txid30195) Found in hindgut (BTO:0000510). See: MetaboLights Study
ChEBI Ontology
Outgoing (2beta,3beta,9epsilon,17epsilon,22R)-2,3,14,20,22-Pentahydroxyergost-7-en-6-one (CHEBI:183770) is a steroid (CHEBI:35341)
IUPAC Name
(2S,3R,10R,13R,14S)-17-[(2R,3R,5S)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Manual Xref Database
29814873 ChemSpider
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