NP-MRD: Showing NP-Card for Salicyl-CoA (NP0334796)

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Record Information

Version

2.0

Created at

2024-09-10 20:00:12 UTC

Updated at

2024-09-10 20:00:12 UTC

NP-MRD ID

NP0334796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salicyl-CoA

Description

Salicyl CoA, also known as salicyl-CoA, belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, salicyl CoA is considered to be a fatty ester lipid molecule. Salicyl-CoA was first documented in 2000 (PMID: 10903918). Salicyl CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241201482D          

 57 60  0  0  1  0            999 V2000
   21.7739   -7.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7739   -9.2450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0032   -7.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0032   -6.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5313   -9.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7035   -9.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7739   -6.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2449   -7.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1031   -8.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4751   -9.2308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3181   -6.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3038   -8.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2325  -10.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6901   -6.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7472   -8.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6901   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4046   -8.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0023  -10.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3181   -5.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5188  -11.0434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052  -10.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5188  -11.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1192  -10.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6910   -8.6598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9630   -8.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6910   -9.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2913   -7.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2494   -8.6598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5357   -8.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2494   -9.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8497   -7.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129   -8.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9675   -8.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6954   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4090   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1084   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8221   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5223   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9086   -7.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4090   -9.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6954   -7.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265   -7.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9719   -8.2459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567   -8.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -8.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550   -9.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -7.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -7.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -8.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -7.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -8.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -9.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 50 52  1  0  0  0  0
 53 52  2  0  0  0  0
 54 50  2  0  0  0  0
 55 53  1  0  0  0  0
 56 54  1  0  0  0  0
 56 55  2  0  0  0  0
 57 54  1  0  0  0  0
M  END


  Mrv0541 02241201482D          

 57 60  0  0  1  0            999 V2000
   21.7739   -7.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7739   -9.2450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0032   -7.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0032   -6.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5313   -9.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7035   -9.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7739   -6.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2449   -7.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1031   -8.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4751   -9.2308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3181   -6.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3038   -8.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2325  -10.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6901   -6.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7472   -8.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6901   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4046   -8.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0023  -10.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3181   -5.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5188  -11.0434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052  -10.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5188  -11.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1192  -10.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6910   -8.6598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9630   -8.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6910   -9.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2913   -7.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2494   -8.6598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5357   -8.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2494   -9.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8497   -7.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129   -8.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9675   -8.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6954   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4090   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1084   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8221   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5223   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9086   -7.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4090   -9.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6954   -7.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265   -7.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9719   -8.2459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567   -8.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -8.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550   -9.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -7.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -7.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -8.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -7.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -8.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -9.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 50 52  1  0  0  0  0
 53 52  2  0  0  0  0
 54 50  2  0  0  0  0
 55 53  1  0  0  0  0
 56 54  1  0  0  0  0
 56 55  2  0  0  0  0
 57 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C=CC=C1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N7O17P3S/c1-16-6-4-5-7-17(16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1

> <INCHI_KEY>
ATOBVMVSPXOGBP-XJJJFWNASA-N

> <FORMULA>
C29H42N7O17P3S

> <MOLECULAR_WEIGHT>
885.667

> <EXACT_MASS>
885.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
79.89276380691635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(2-methylbenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-4.407615042299684

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
197.91969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(2-methylbenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      40.645 -14.780   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      40.645 -17.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.206 -14.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.206 -12.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.192 -18.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.647 -18.643   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      40.645 -12.382   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      41.524 -13.554   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      39.392 -16.351   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      38.220 -17.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.927 -12.089   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      37.900 -15.073   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      37.767 -19.842   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      36.755 -12.808   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      36.861 -16.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.755 -14.300   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      36.222 -15.392   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      41.071 -19.895   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      37.927 -10.570   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      36.435 -20.614   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      35.103 -19.842   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      36.435 -22.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      35.689 -19.282   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      34.890 -16.165   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      33.531 -15.392   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      34.890 -17.710   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      34.144 -14.833   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      32.199 -16.165   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      30.867 -15.392   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      32.199 -17.710   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      31.453 -14.833   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.213 -16.165   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.572 -15.392   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      18.877 -16.165   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      20.209 -15.392   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.542 -16.165   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.874 -15.392   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      24.206 -16.165   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      25.565 -15.392   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.897 -16.165   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.202 -15.392   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.535 -16.165   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.975 -14.060   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.829 -13.900   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      26.897 -17.710   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      25.565 -13.874   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.209 -13.874   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      14.881 -15.392   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      13.546 -16.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.214 -15.387   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.543 -17.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.214 -13.847   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.880 -13.077   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.880 -16.157   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.546 -13.847   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.546 -15.387   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.880 -17.697   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52   54                                                  
CONECT   51   49                                                            
CONECT   52   50   53                                                       
CONECT   53   52   55                                                       
CONECT   54   50   56   57                                                  
CONECT   55   53   56                                                       
CONECT   56   54   55                                                       
CONECT   57   54                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2-Hydroxybenzoyl)-CoA	HMDB
(2-Hydroxybenzoyl)-coenzyme A	HMDB
(O-Hydroxybenzoyl)-coenzyme A	HMDB
S-(2-Hydroxybenzoate	HMDB
S-(2-Hydroxybenzoate)CoA	HMDB
S-(2-Hydroxybenzoate)coenzyme A	HMDB
S-(2-Hydroxybenzoic acid	HMDB
S-Salicylate (8ci)CoA	HMDB
S-Salicylate (8ci)coenzyme A	HMDB
Salicyl-CoA	HMDB
Salicyl-coenzyme A	HMDB
Salicyloyl-CoA	HMDB
Salicyloyl-coenzyme A	HMDB
Thio-salicylic acid S-ester with coenzyme A	HMDB

Chemical Formula

C₂₉H₄₂N₇O₁₇P₃S

Average Mass

885.6670 Da

Monoisotopic Mass

885.15707 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(2-methylbenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(2-methylbenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C=CC=C1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C29H42N7O17P3S/c1-16-6-4-5-7-17(16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1

InChI Key

ATOBVMVSPXOGBP-XJJJFWNASA-N

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 acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Purine
Thiobenzoic acid or derivatives
Imidazopyrimidine
Benzoic acid or derivatives
Benzoyl
Toluene
Monoalkyl phosphate
Aminopyrimidine
Monocyclic benzene moiety
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Benzenoid
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Carboxamide group
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Carboxylic acid derivative
Hydrocarbon derivative
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxide
Primary amine
Alcohol
Amine
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.1	ALOGPS
logP	-4.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	197.92 m³·mol⁻¹	ChemAxon
Polarizability	79.89 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

HMDB0011636

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028334

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

53481007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hinz B, Kraus V, Pahl A, Brune K: Salicylate metabolites inhibit cyclooxygenase-2-dependent prostaglandin E(2) synthesis in murine macrophages. Biochem Biophys Res Commun. 2000 Jul 21;274(1):197-202. doi: 10.1006/bbrc.2000.3123. [PubMed:10903918 ]

Showing NP-Card for Salicyl-CoA (NP0334796)

MOL for NP0334796 (Salicyl-CoA)

3D MOL for NP0334796 (Salicyl-CoA)

3D SDF for NP0334796 (Salicyl-CoA)

3D-SDF for NP0334796 (Salicyl-CoA)

PDB for NP0334796 (Salicyl-CoA)

3D PDB for NP0334796 (Salicyl-CoA)

SMILES for NP0334796 (Salicyl-CoA)

INCHI for NP0334796 (Salicyl-CoA)

Structure for NP0334796 (Salicyl-CoA)

3D Structure for NP0334796 (Salicyl-CoA)