Np mrd loader

Showing NP-Card for (3S)-3-Hydroxyadipyl-CoA (NP0339005)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 19:12:15 UTC
Updated at2024-09-11 19:12:16 UTC
NP-MRD IDNP0339005
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3S)-3-Hydroxyadipyl-CoA
Description(3S)-3-Hydroxyadipyl-CoA belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative (3S)-3-Hydroxyadipyl-CoA is a strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339005 ((3S)-3-Hydroxyadipyl-CoA)


  Mrv1652303262014172D          

 58 60  0  0  1  0            999 V2000
   11.3917  -12.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1454  -12.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990  -12.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809  -11.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960  -11.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3315  -10.3401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878  -10.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0852  -10.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6671   -9.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1821   -8.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147   -9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8496   -8.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -8.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768   -8.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918   -7.6704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5668   -7.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -6.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -5.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4314   -6.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445   -7.1828    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4925   -7.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965   -6.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6576   -7.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -5.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8098  -13.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893  -13.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7305  -14.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1152  -13.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507  -13.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2712  -13.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6068  -12.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4273  -12.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1219  -11.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574  -10.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2779  -10.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135   -9.9952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4339   -9.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9189  -10.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7695   -9.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5900   -9.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0060   -9.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9255   -8.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -8.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0816   -7.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5967   -6.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9020   -7.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
Download

3D MOL for NP0339005 ((3S)-3-Hydroxyadipyl-CoA)

Download
3D SDF for NP0339005 ((3S)-3-Hydroxyadipyl-CoA)

  Mrv1652303262014172D          

 58 60  0  0  1  0            999 V2000
   11.3917  -12.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1454  -12.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990  -12.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809  -11.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960  -11.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3315  -10.3401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878  -10.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0852  -10.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6671   -9.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1821   -8.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147   -9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8496   -8.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -8.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768   -8.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918   -7.6704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5668   -7.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -6.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -5.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4314   -6.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445   -7.1828    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4925   -7.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965   -6.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6576   -7.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -5.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8098  -13.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893  -13.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7305  -14.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1152  -13.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507  -13.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2712  -13.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6068  -12.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4273  -12.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1219  -11.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574  -10.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2779  -10.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135   -9.9952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4339   -9.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9189  -10.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7695   -9.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5900   -9.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0060   -9.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9255   -8.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -8.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0816   -7.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5967   -6.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9020   -7.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m1/s1

> <INCHI_KEY>
OTEACGAEDCIMBS-IDOHWZMPSA-N

> <FORMULA>
C27H44N7O20P3S

> <MOLECULAR_WEIGHT>
911.659

> <EXACT_MASS>
911.157467109

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
81.74085118229512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-6.398605361473962

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.897633643227247

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207522670408349

> <JCHEM_PKA_STRONGEST_BASIC>
3.801381753247355

> <JCHEM_POLAR_SURFACE_AREA>
421.15999999999997

> <JCHEM_REFRACTIVITY>
193.8188000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-6-({2-[3-(3-{[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339005 ((3S)-3-Hydroxyadipyl-CoA)
Download
PDB for NP0339005 ((3S)-3-Hydroxyadipyl-CoA)
HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0      21.265 -22.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.671 -23.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.078 -23.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.298 -21.954   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      22.393 -20.708   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      23.019 -19.302   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      21.631 -18.675   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.426 -19.928   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.645 -17.895   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      22.740 -16.649   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      21.494 -17.554   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.986 -15.744   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      21.835 -15.403   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.303 -15.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.398 -14.318   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.858 -14.318   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.382 -12.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.628 -11.948   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.628 -10.408   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.874 -12.853   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.339 -12.377   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      22.483 -13.408   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      21.453 -14.552   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      23.513 -12.263   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      23.628 -14.438   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      15.918 -12.377   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      14.672 -13.283   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      13.426 -12.377   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.902 -10.913   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.132  -9.579   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.592  -9.579   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      13.902  -8.245   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      15.442  -8.245   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      16.212  -9.579   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      15.442 -10.913   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.045 -24.768   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.513 -24.929   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      22.950 -26.014   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.897 -27.847   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      24.482 -25.853   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      25.108 -24.446   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.640 -24.285   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.266 -22.878   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      28.798 -22.717   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      26.361 -21.632   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      26.987 -20.226   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.519 -20.065   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      29.145 -18.658   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      30.677 -18.497   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      31.582 -19.743   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      31.303 -17.090   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.835 -16.929   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      33.611 -18.291   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      33.461 -15.522   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.993 -15.361   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.619 -13.954   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      34.714 -12.708   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      37.150 -13.793   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   15   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   17   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   26   29   34                                                  
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

Download
3D PDB for NP0339005 ((3S)-3-Hydroxyadipyl-CoA)
Download
SMILES for NP0339005 ((3S)-3-Hydroxyadipyl-CoA)
CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC(O)=O
Download
INCHI for NP0339005 ((3S)-3-Hydroxyadipyl-CoA)
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m1/s1
Download
View in JSmol
Synonyms
ValueSource
(3S)-3-Hydroxyadipyl-coenzyme AHMDB
(4R)-6-({2-[(3-{[4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoateGenerator
(4R)-6-({2-[(3-{[4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-4-hydroxy-6-oxohexanoateGenerator
(4R)-6-({2-[(3-{[4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-4-hydroxy-6-oxohexanoic acidGenerator
Chemical FormulaC27H44N7O20P3S
Average Mass911.6590 Da
Monoisotopic Mass911.15747 Da
IUPAC Name(4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoic acid
Traditional Name(4R)-6-({2-[3-(3-{[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC(O)=O
InChI Identifier
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m1/s1
InChI KeyOTEACGAEDCIMBS-IDOHWZMPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct Parent3-hydroxyacyl 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
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Medium-chain hydroxy acid
    • 

  • Medium-chain fatty acid
    • 

  • Aminopyrimidine
    • 

  • Hydroxy fatty acid
    • 

  • Monoalkyl phosphate
    • 

  • Thia fatty acid
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • Pyrimidine
    • 

  • N-substituted imidazole
    • 

  • Alkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Fatty amide
    • 

  • Fatty acid
    • 

  • Phosphoric acid ester
    • 

  • Imidolactam
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Tetrahydrofuran
    • 

  • Azole
    • 

  • Amino acid
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Carbothioic s-ester
    • 

  • Carboxamide group
    • 

  • Secondary alcohol
    • 

  • Thiocarboxylic acid ester
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.69ALOGPS
logP-6.4ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)3.8ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area421.16 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity193.82 m³·mol⁻¹ChemAxon
Polarizability81.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0012475  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029085  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14145  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481427  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References