NP-MRD: Showing NP-Card for Pseudoecgonyl-CoA (NP0087503)

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Record Information

Version

2.0

Created at

2022-05-11 16:51:28 UTC

Updated at

2022-05-11 16:51:28 UTC

NP-MRD ID

NP0087503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudoecgonyl-CoA

Description

Pseudoecgonyl-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, pseudoecgonyl-CoA is considered to be a fatty ester lipid molecule. Pseudoecgonyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220392D          

 60 64  0  0  1  0            999 V2000
   23.2358   -4.8985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -4.5671    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332   -5.5899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9545   -5.4430    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9920   -3.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0737   -6.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421   -7.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4058   -5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   -6.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649   -6.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3083   -4.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120   -3.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -4.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2014   -5.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5710   -5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076   -5.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0169   -6.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9669   -6.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494   -4.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4655   -4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2914   -4.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6177   -6.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4179   -4.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1461   -5.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -8.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -9.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -7.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3034   -5.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -9.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057  -10.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1079   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9230   -5.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6572   -4.7516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1479   -7.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9629   -7.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4437   -3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6586   -3.9266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9040   -3.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9889   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5675   -5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8144   -5.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593   -5.9643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1733   -6.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4435   -6.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6570   -7.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1118   -5.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202   -8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3931   -5.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8822   -8.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202   -9.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248   -5.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1289   -5.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8821   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9717   -5.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -9.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3759   -5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4659   -4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7921   -6.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5503   -5.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  2  0  0  0  0
 37  5  1  1  0  0  0
  6 39  2  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 42  8  1  6  0  0  0
 43  9  1  6  0  0  0
 10 46  1  0  0  0  0
 11 48  2  0  0  0  0
 16 56  1  0  0  0  0
 18 53  1  0  0  0  0
 20 59  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 38  1  0  0  0  0
 24 41  1  0  0  0  0
 24 48  1  0  0  0  0
 45 25  1  1  0  0  0
 25 47  1  0  0  0  0
 25 49  1  0  0  0  0
 26 49  2  0  0  0  0
 26 50  1  0  0  0  0
 27 47  2  0  0  0  0
 27 60  1  0  0  0  0
 28 54  1  0  0  0  0
 28 59  1  0  0  0  0
 29 55  1  0  0  0  0
 29 60  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  1  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 50 55  2  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 59  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    8.9490   -0.8232   -3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2836    0.0276   -1.9861 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7007    0.0914   -1.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7346    0.9338   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3320    0.8011    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7137   -0.2995   -0.7239 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0961   -1.6169   -0.1535 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5001   -1.7474    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415   -1.8182    2.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -1.8057    1.4925 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -2.0011    3.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -0.7801    4.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120    0.4057    3.7267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    1.1391    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    0.8270    1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    2.3769    2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    2.8211    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    1.8081    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    1.3710    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    1.9032    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    0.3529    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7110   -0.0896   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    0.8562   -0.4313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1194    1.2990    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1691   -0.2799   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4127   -0.5391   -0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5318    0.6502   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9240    1.2302   -1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8795    0.3752   -1.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0430    0.5805   -1.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0353   -0.4108   -1.2437 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2363   -0.2076   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9337   -1.3431   -1.8532 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1861   -2.3092   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4365   -3.6450   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9713   -1.9057   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2777    0.5873   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316    2.0006   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4935    0.5597    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6061   -0.2071   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3188   -1.0919   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -2.5114   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543   -3.1388   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736    1.4002   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254    0.4220   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9056    2.1425   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3830    1.6137   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6432    0.7224   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4106   -3.6477   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8112   -5.2512   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4991   -4.3766    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47100  1  0
M  END


  Mrv0541 02231220392D          

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 53 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2CCC1[C@@H]([C@@H](O)C2)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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1

> <INCHI_KEY>
LWFFRRDSDGEAQK-VISZMWHFSA-N

> <FORMULA>
C30H49N8O18P3S

> <MOLECULAR_WEIGHT>
934.739

> <EXACT_MASS>
934.20983703

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
84.41593833938524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-8.784984834426679

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8334044853186517

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479592559459

> <JCHEM_PKA_STRONGEST_BASIC>
8.918743019869515

> <JCHEM_POLAR_SURFACE_AREA>
387.09999999999985

> <JCHEM_REFRACTIVITY>
206.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      43.373  -9.144   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      18.590  -8.525   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      23.395 -10.434   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      26.048 -10.160   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      44.785  -6.422   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      44.938 -11.304   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.492 -13.152   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.557  -9.668   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.583 -12.375   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.148 -11.338   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.909  -8.161   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      19.622  -7.382   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.447  -7.493   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.643  -9.531   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.733  -9.558   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.454 -10.789   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.298 -11.682   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      31.672 -12.675   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      22.492  -9.187   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      32.602  -8.709   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      26.677  -8.754   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      25.420 -11.566   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      51.180  -8.367   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      39.473 -10.321   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      17.548 -15.089   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      17.548 -17.567   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      14.757 -14.788   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      34.166 -10.869   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      13.424 -17.098   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      14.757 -19.408   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      48.735 -10.255   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.256 -10.017   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.027  -8.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.809 -13.308   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.331 -13.070   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.495  -6.856   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.029  -7.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      52.087  -7.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.779  -9.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      42.126 -10.047   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.720  -9.418   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.031 -11.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.123 -12.378   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.495 -11.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.026 -13.625   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.742 -10.709   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.091 -15.558   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.067  -9.692   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.447 -16.328   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.091 -17.098   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.820 -10.595   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.107 -10.515   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.513 -11.144   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.414  -9.967   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.757 -17.868   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.702  -9.886   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.736  -9.109   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.479 -11.921   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.761 -10.241   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.424 -15.558   0.000  0.00  0.00           C+0
CONECT    1   39   40                                                       
CONECT    2    8   12   13   15                                             
CONECT    3   10   14   17   19                                             
CONECT    4   14   16   21   22                                             
CONECT    5   37                                                            
CONECT    6   39                                                            
CONECT    7   44   45                                                       
CONECT    8    2   42                                                       
CONECT    9   43                                                            
CONECT   10    3   46                                                       
CONECT   11   48                                                            
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    3    4                                                       
CONECT   15    2                                                            
CONECT   16    4   56                                                       
CONECT   17    3                                                            
CONECT   18   53                                                            
CONECT   19    3                                                            
CONECT   20   59                                                            
CONECT   21    4                                                            
CONECT   22    4                                                            
CONECT   23   31   32   38                                                  
CONECT   24   41   48                                                       
CONECT   25   45   47   49                                                  
CONECT   26   49   50                                                       
CONECT   27   47   60                                                       
CONECT   28   54   59                                                       
CONECT   29   55   60                                                       
CONECT   30   55                                                            
CONECT   31   23   33   34                                                  
CONECT   32   23   35   36                                                  
CONECT   33   31   37   39                                                  
CONECT   34   31   35                                                       
CONECT   35   32   34                                                       
CONECT   36   32   37                                                       
CONECT   37    5   33   36                                                  
CONECT   38   23                                                            
CONECT   39    1    6   33                                                  
CONECT   40    1   41                                                       
CONECT   41   24   40                                                       
CONECT   42    8   43   44                                                  
CONECT   43    9   42   45                                                  
CONECT   44    7   42   46                                                  
CONECT   45    7   25   43                                                  
CONECT   46   10   44                                                       
CONECT   47   25   27   50                                                  
CONECT   48   11   24   51                                                  
CONECT   49   25   26                                                       
CONECT   50   26   47   55                                                  
CONECT   51   48   54                                                       
CONECT   52   53   56   57   58                                             
CONECT   53   18   52   59                                                  
CONECT   54   28   51                                                       
CONECT   55   29   30   50                                                  
CONECT   56   16   52                                                       
CONECT   57   52                                                            
CONECT   58   52                                                            
CONECT   59   20   28   53                                                  
CONECT   60   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Value	Source
Pseudoecgonyl-coenzyme A	HMDB

Chemical Formula

C₃₀H₄₉N₈O₁₈P₃S

Average Mass

934.7390 Da

Monoisotopic Mass

934.20984 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)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-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CN1C2CCC1[C@@H]([C@@H](O)C2)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=C(N)N=CN=C12

InChI Identifier

InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1

InChI Key

LWFFRRDSDGEAQK-VISZMWHFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic molecule (CHEBI:32073 )
Tropane alkaloids (C12450 )

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	-0.69	ALOGPS
logP	-8.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	8.92	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	387.1 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	206.13 m³·mol⁻¹	ChemAxon
Polarizability	84.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon