NP-MRD: Showing NP-Card for N-methylanthraniloyl-CoA (NP0334372)

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Record Information

Version

2.0

Created at

2024-09-09 23:22:48 UTC

Updated at

2024-09-09 23:22:49 UTC

NP-MRD ID

NP0334372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-methylanthraniloyl-CoA

Description

N-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

MOL SDF PDB SMILES InChI


  Mrv1533007131517152D          

 63 66  0  0  1  0            999 V2000
   -1.4052   -6.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9863  -10.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3335   -8.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2473   -9.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6661   -7.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4936   -9.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -7.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -7.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -7.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9124   -8.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262   -9.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6491   -7.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1394   -7.0512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2450   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0725   -9.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -7.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -7.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -8.6553    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -8.3566    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.3312   -6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4913   -8.1335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -6.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  1  0  0  0
 19  8  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 13  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 32 10  1  4  0  0  0
 32 19  2  0  0  0  0
 33  9  1  4  0  0  0
 33 26  2  0  0  0  0
 34 14  2  0  0  0  0
 34 24  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  2  0  0  0  0
 36 15  2  0  0  0  0
 36 20  1  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
 27 37  1  1  0  0  0
 38 19  1  0  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 41 26  1  0  0  0  0
 42 28  2  0  0  0  0
 50 12  1  0  0  0  0
 51 13  1  0  0  0  0
 52 18  1  0  0  0  0
 52 27  1  0  0  0  0
 22 53  1  1  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58 11  1  0  0  0  0
 58 28  1  0  0  0  0
 18 59  1  6  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  6  0  0  0
 27 63  1  6  0  0  0
M  CHG  4  38  -1  41  -1  43  -1  44  -1
M  END


  Mrv1533007131517152D          

 63 66  0  0  1  0            999 V2000
   -1.4052   -6.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9863  -10.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3335   -8.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2473   -9.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6661   -7.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4936   -9.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -7.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -7.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -7.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9124   -8.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262   -9.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6491   -7.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1394   -7.0512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2450   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0725   -9.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -7.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -7.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -8.6553    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -8.3566    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.3312   -6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4913   -8.1335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -6.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  1  0  0  0
 19  8  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 13  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 32 10  1  4  0  0  0
 32 19  2  0  0  0  0
 33  9  1  4  0  0  0
 33 26  2  0  0  0  0
 34 14  2  0  0  0  0
 34 24  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  2  0  0  0  0
 36 15  2  0  0  0  0
 36 20  1  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
 27 37  1  1  0  0  0
 38 19  1  0  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 41 26  1  0  0  0  0
 42 28  2  0  0  0  0
 50 12  1  0  0  0  0
 51 13  1  0  0  0  0
 52 18  1  0  0  0  0
 52 27  1  0  0  0  0
 22 53  1  1  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58 11  1  0  0  0  0
 58 28  1  0  0  0  0
 18 59  1  6  0  0  0
 21 60  1  1  0  0  0
 22 61  1  1  0  0  0
 23 62  1  6  0  0  0
 27 63  1  6  0  0  0
M  CHG  4  38  -1  41  -1  43  -1  44  -1
M  END
> <DATABASE_ID>
NP0334372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC=C1NC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=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_KEY>
DYCZFHXLKCLDQL-SXQYHYLKSA-J

> <FORMULA>
C29H39N8O17P3S

> <MOLECULAR_WEIGHT>
896.65

> <EXACT_MASS>
896.138868315

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
81.18569760442588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-2.1091342176139247

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.895019694735315

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.81995933786486

> <JCHEM_PKA_STRONGEST_BASIC>
4.878045896408599

> <JCHEM_POLAR_SURFACE_AREA>
393.9600000000001

> <JCHEM_REFRACTIVITY>
222.97290000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.623 -11.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.686 -11.792   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.774 -19.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.156 -15.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.995 -17.272   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.910 -14.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.588 -17.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.299 -13.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.892 -14.346   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.198 -14.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.605 -14.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.316 -10.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.503 -15.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.342 -16.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.545 -14.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.994 -13.162   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.239 -14.067   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.257 -14.556   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.155 -11.631   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -16.935 -17.619   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -11.952 -13.999   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -6.646 -13.441   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0     -10.384 -16.157   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.587 -13.789   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.078 -15.599   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0     -17.418 -13.025   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.049  -3.938   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0       2.240  -5.999   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       0.065  -6.113   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0       1.095  -4.969   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      -3.231  -7.662   0.000  0.00  0.00           P+0
HETATM   58  S   UNK     0     -15.850 -15.183   0.000  0.00  0.00           S+0
HETATM   59  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.254  -2.486   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.174  -0.895   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.400 -12.536   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.171   0.373   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3   31                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   16                                                       
CONECT    7    5   17                                                       
CONECT    8    9   19                                                       
CONECT    9    8   33                                                       
CONECT   10   11   32                                                       
CONECT   11   10   58                                                       
CONECT   12   18   50                                                       
CONECT   13   29   51                                                       
CONECT   14   34   35                                                       
CONECT   15   36   37                                                       
CONECT   16    6   17   28                                                  
CONECT   17    7   16   31                                                  
CONECT   18   12   22   52   59                                             
CONECT   19    8   32   38                                                  
CONECT   20   24   25   36                                                  
CONECT   21   22   27   39   60                                             
CONECT   22   18   21   53   61                                             
CONECT   23   26   29   40   62                                             
CONECT   24   20   30   34                                                  
CONECT   25   20   35   37                                                  
CONECT   26   23   33   41                                                  
CONECT   27   21   37   52   63                                             
CONECT   28   16   42   58                                                  
CONECT   29    1    2   13   23                                             
CONECT   30   24                                                            
CONECT   31    3   17                                                       
CONECT   32   10   19                                                       
CONECT   33    9   26                                                       
CONECT   34   14   24                                                       
CONECT   35   14   25                                                       
CONECT   36   15   20                                                       
CONECT   37   15   25   27                                                  
CONECT   38   19                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
CONECT   41   26                                                            
CONECT   42   28                                                            
CONECT   43   55                                                            
CONECT   44   55                                                            
CONECT   45   55                                                            
CONECT   46   56                                                            
CONECT   47   56                                                            
CONECT   48   57                                                            
CONECT   49   57                                                            
CONECT   50   12   56                                                       
CONECT   51   13   57                                                       
CONECT   52   18   27                                                       
CONECT   53   22   55                                                       
CONECT   54   56   57                                                       
CONECT   55   43   44   45   53                                             
CONECT   56   46   47   50   54                                             
CONECT   57   48   49   51   54                                             
CONECT   58   11   28                                                       
CONECT   59   18                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   27                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Value	Source
N-Methylanthraniloyl-CoA tetraanion	ChEBI
N-Methylanthraniloyl-coenzyme A(4-)	ChEBI
S-(2-Aminobenzoyl)-CoA(4-)	ChEBI
N-Methylanthraniloyl-CoA	ChEBI

Chemical Formula

C₂₉H₃₉N₈O₁₇P₃S

Average Mass

896.6500 Da

Monoisotopic Mass

896.13887 Da

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC=C1NC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=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 Key

DYCZFHXLKCLDQL-SXQYHYLKSA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
N-organohydroxylamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tryptamines (CHEBI:80959 )
a small molecule (N-HYDROXYL-TRYPTAMINE )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.91	ALOGPS
logP	-2.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.88	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	393.96 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	222.97 m³·mol⁻¹	ChemAxon
Polarizability	81.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB031041

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45266702

PDB ID

Not Available

ChEBI ID

58630

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-methylanthraniloyl-CoA (NP0334372)

MOL for NP0334372 (N-methylanthraniloyl-CoA)

3D MOL for NP0334372 (N-methylanthraniloyl-CoA)

3D SDF for NP0334372 (N-methylanthraniloyl-CoA)

3D-SDF for NP0334372 (N-methylanthraniloyl-CoA)

PDB for NP0334372 (N-methylanthraniloyl-CoA)

3D PDB for NP0334372 (N-methylanthraniloyl-CoA)

SMILES for NP0334372 (N-methylanthraniloyl-CoA)

INCHI for NP0334372 (N-methylanthraniloyl-CoA)

Structure for NP0334372 (N-methylanthraniloyl-CoA)

3D Structure for NP0334372 (N-methylanthraniloyl-CoA)