Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 18:41:57 UTC
Update Date2022-08-31 06:17:33 UTC
Metabolite IDMMDBc0001046
Metabolite Identification
Common NameSpirotryprostatin A
Descriptionspirotryprostatin A belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. spirotryprostatin A is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC22H25N3O4
Average Mass395.459
Monoisotopic Mass395.184506297
IUPAC Name(3S,3'S,6'S,9'S)-2-hydroxy-6-methoxy-6'-(2-methylprop-1-en-1-yl)-1',7'-diazaspiro[indole-3,5'-tricyclo[7.3.0.0^{3,7}]dodecane]-2',8'-dione
Traditional Name(3S,3'S,6'S,9'S)-2-hydroxy-6-methoxy-6'-(2-methylprop-1-en-1-yl)-1',7'-diazaspiro[indole-3,5'-tricyclo[7.3.0.0^{3,7}]dodecane]-2',8'-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCCN1C(=O)[C@]1([H])C[C@@]3(C(O)=NC4=C3C=CC(OC)=C4)[C@]([H])(C=C(C)C)N1C2=O
InChI Identifier
InChI=1S/C22H25N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-10,16-18H,4-5,8,11H2,1-3H3,(H,23,28)/t16-,17-,18-,22-/m0/s1
InChI KeyMQJKGSIAJNXSCM-ORGXJRBJSA-N