CHEBI:227401 - 14-(N,N-dimethyl-L-valyloxy)paspalinine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 14-(N,N-dimethyl-L-valyloxy)paspalinine
ChEBI ID CHEBI:227401
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H44N2O6
Net Charge 0
Average Mass 576.734
Monoisotopic Mass 576.31994
InChI InChI=1S/C34H44N2O6/c1-18(2)26(36(7)8)29(38)40-25-16-19-15-21-20-11-9-10-12-22(20)35-27(21)32(19,6)31(5)13-14-33-24(34(25,31)39)17-23(37)28(41-33)30(3,4)42-33/h9-12,17-19,25-26,28,35,39H,13-16H2,1-8H3/t19-,25+,26+,28+,31-,32-,33+,34+/m1/s1
InChIKey GXPHIUYLJYRQDY-ZDDJJTGQSA-N
SMILES O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4C[C@@H]3OC(=O)[C@@H](N(C)C)C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C
Metabolite of Species Details
Aspergillus nomiae (NCBI:txid41061) See: DOI
ChEBI Ontology
Outgoing 14-(N,N-dimethyl-L-valyloxy)paspalinine (CHEBI:227401) is a organic heterotricyclic compound (CHEBI:26979)
14-(N,N-dimethyl-L-valyloxy)paspalinine (CHEBI:227401) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
Manual Xref Database
8636209 ChemSpider
View more database links