Showing Metabocard for N-methylanthraniloyl-CoA (BASm0003598)

Not AvailableNot AvailableNot Available
Common NameN-methylanthraniloyl-coa
DescriptionN-methylanthraniloyl-coa, also known as S-(2-aminobenzoyl)-coa(4-), is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain. N-methylanthraniloyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). N-methylanthraniloyl-coa can be found in a number of food items such as rocket salad, cascade huckleberry, wild leek, and grapefruit, which makes N-methylanthraniloyl-coa a potential biomarker for the consumption of these food products.
Structure
Molecular FormulaC29H39N8O17P3S
Average Mass896.65000
Monoisotopic Mass896.13887
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESCNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChI IdentifierInChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1
InChI KeyDYCZFHXLKCLDQL-SXQYHYLKSA-J
CHEBI IDCHEBI:58630
HMDB IDHMDB0304428
StateNot Available
Water SolubilityNot Available
logSNot Available
pKa (Strongest Acidic)Not Available
pKa (Strongest Basic)Not Available
Hydrogen Acceptor CountNot Available
Hydrogen Donor CountNot Available
Rotatable Bond CountNot Available
Physiological ChargeNot Available
Formal ChargeNot Available
PolarizabilityNot Available

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