Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:37:19 UTC
Update Date2022-08-31 06:43:49 UTC
Metabolite IDMMDBc0018426
Metabolite Identification
Common Name6-methoxyspirotryprostatin B
Description6-methoxyspirotryprostatin B 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. 6-methoxyspirotryprostatin B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC22H23N3O4
Average Mass393.443
Monoisotopic Mass393.168856233
IUPAC Name(3S,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}]dodecan]-3'-ene-2',8'-dione
Traditional Name(3S,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}]dodecan]-3'-ene-2',8'-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCCN1C(=O)C1=C[C@@]3(C(O)=NC4=C3C=CC(OC)=C4)[C@]([H])(C=C(C)C)N1C2=O
InChI Identifier
InChI=1S/C22H23N3O4/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/h6-7,9-11,16,18H,4-5,8H2,1-3H3,(H,23,28)/t16-,18-,22-/m0/s1
InChI KeyUHQKDPCPFNXIDU-ZJBJCVSYSA-N