CHEBI:182255 - ZINC100067438

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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 ZINC100067438
ChEBI ID CHEBI:182255
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H31NO4
Net Charge 0
Average Mass 373.493
Monoisotopic Mass 373.22531
InChI InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18?/t13-,14-,15-,16-,17-,22-/m1/s1
InChIKey QNQBPPQLRODXET-MUNKVMLYSA-N
SMILES OC([C@]1([C@]2([C@@](C[C@@H](CC2)C)(C=C[C@H]1/C=C/C)[H])[H])C)=C3C(=O)[C@H](N(C3=O)C)CO
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ZINC100067438 (CHEBI:182255) is a N-alkylpyrrolidine (CHEBI:46775)
IUPAC Name
(5R)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione