Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 13:48:47 UTC
Update Date2022-08-31 06:48:54 UTC
Metabolite IDMMDBc0023919
Metabolite Identification
Common NameCereusitin A
DescriptionCereusitin 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. Cereusitin A is a moderately basic compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC25H34N4O6
Average Mass486.569
Monoisotopic Mass486.247834831
IUPAC Name(3S,6S,8R,12S,15S,17R)-3-benzyl-5,8,14,17-tetrahydroxy-12-(2-methylpropyl)-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadeca-4,13-diene-2,11-dione
Traditional Name(3S,6S,8R,12S,15S,17R)-3-benzyl-5,8,14,17-tetrahydroxy-12-(2-methylpropyl)-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadeca-4,13-diene-2,11-dione
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)CN2C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]3([H])C[C@@]([H])(O)CN3C(=O)[C@]([H])(CC3=CC=CC=C3)N=C(O)[C@]2([H])C1
InChI Identifier
InChI=1S/C25H34N4O6/c1-14(2)8-18-24(34)28-12-16(30)11-21(28)23(33)27-19(9-15-6-4-3-5-7-15)25(35)29-13-17(31)10-20(29)22(32)26-18/h3-7,14,16-21,30-31H,8-13H2,1-2H3,(H,26,32)(H,27,33)/t16-,17-,18+,19+,20+,21+/m1/s1
InChI KeyIIYSUNCOHRYFBU-OFELHODLSA-N