Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 14:02:54 UTC
Update Date2022-08-31 06:49:28 UTC
Metabolite IDMMDBc0024218
Metabolite Identification
Common NameAsperversiamide E
DescriptionAsperversiamide E belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. Asperversiamide E is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC26H29N3O3
Average Mass431.536
Monoisotopic Mass431.220891806
IUPAC Name(1S,17R,19S)-26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{6,11}.0^{19,23}]hexacosa-3(15),4(13),5,7,11,25-hexaen-24-one
Traditional Name(1S,17R,19S)-26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{6,11}.0^{19,23}]hexacosa-3(15),4(13),5,7,11,25-hexaen-24-one
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@]34CCCN3C(=O)[C@@]1(CC1=C(NC3=C1C=C1C=CC(C)(C)OC1=C3)C2(C)C)N=C4O
InChI Identifier
InChI=1S/C26H29N3O3/c1-23(2)8-6-14-10-15-16-12-26-19(24(3,4)20(16)27-17(15)11-18(14)32-23)13-25(21(30)28-26)7-5-9-29(25)22(26)31/h6,8,10-11,19,27H,5,7,9,12-13H2,1-4H3,(H,28,30)/t19-,25+,26+/m1/s1
InChI KeyVQSGPNFTKPKYOS-PBXQCXKZSA-N