Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 18:39:47 UTC
Update Date2022-08-31 06:17:23 UTC
Metabolite IDMMDBc0000960
Metabolite Identification
Common NameSyringolin H
DescriptionSyringolin H belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Syringolin H is an extremely strong basic compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC25H43N5O6
Average Mass509.648
Monoisotopic Mass509.321334125
IUPAC Name(2S)-2-{N-[(1S,2S)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid
Traditional Name(2S)-2-{N-[(1S,2S)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
[H]\C1=C([H])\[C@@]([H])(N=C(O)[C@]([H])(CCCCN=C1O)N=C(O)[C@@]([H])(NC(O)=N[C@@]([H])(C(C)C)C(O)=O)[C@@]([H])(C)CC)C(C)C
InChI Identifier
InChI=1S/C25H43N5O6/c1-7-16(6)21(30-25(36)29-20(15(4)5)24(34)35)23(33)28-18-10-8-9-13-26-19(31)12-11-17(14(2)3)27-22(18)32/h11-12,14-18,20-21H,7-10,13H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36)/b12-11-/t16-,17+,18-,20-,21-/m0/s1
InChI KeyJDUWTSDCUGIYCU-YRZFNRGWSA-N