CHEBI:182760 - 3-Dehydroecdysone group

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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 3-Dehydroecdysone group
ChEBI ID CHEBI:182760
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O6
Net Charge 0
Average Mass 462.627
Monoisotopic Mass 462.29814
InChI InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17?,19-,20+,23-,25+,26+,27+/m0/s1
InChIKey GDSSFVCRVUQMRG-IIRLTRAJSA-N
SMILES O[C@]12[C@@]([C@](CC1)([C@@H]([C@H](O)CCC(O)(C)C)C)[H])(CCC3[C@@]4([C@](C(=O)C=C23)(CC(=O)[C@@H](O)C4)[H])C)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-Dehydroecdysone group (CHEBI:182760) is a bile acid (CHEBI:3098)
IUPAC Name
(2S,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
Manual Xrefs Databases
388803 ChemSpider
C02513 KEGG COMPOUND
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