Np mrd loader

Showing NP-Card for (24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA (NP0334287)

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Record Information
Version2.0
Created at2024-09-09 23:00:06 UTC
Updated at2024-09-09 23:00:06 UTC
NP-MRD IDNP0334287
Secondary Accession NumbersNone
Natural Product Identification
Common Name(24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA
Description (24R,25r)-3α,7α,24-trihydroxy-5β-cholestanoyl coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (24R,25r)-3α,7α,24-trihydroxy-5β-cholestanoyl coa can be found in a number of food items such as black huckleberry, breadfruit, butternut squash, and common pea, which makes (24r,25r)-3α,7α,24-trihydroxy-5β-cholestanoyl coa a potential biomarker for the consumption of these food products.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334287 ((24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA)


  Mrv2104 05252301322D          

 94100  0  0  1  0            999 V2000
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M  CHG  4  59  -1  62  -1  64  -1  65  -1
M  END
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3D MOL for NP0334287 ((24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA)

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3D SDF for NP0334287 ((24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA)

  Mrv2104 05252301322D          

 94100  0  0  1  0            999 V2000
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   16.2706    8.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    8.5767    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4113   17.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   10.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   11.0517    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5740    8.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499   16.2138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2600   14.6446    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7796   15.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313   14.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   15.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   13.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   13.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   15.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   13.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   17.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   15.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   14.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   15.4292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   15.1767    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   13.9392    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596    6.9267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319    6.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030    6.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1395    7.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9043    5.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1690    7.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4215    6.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7805    7.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174    7.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0776    8.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   17.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7186    8.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   17.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   15.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   11.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   18.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
  2 26  1  0  0  0  0
  3 46  1  0  0  0  0
  4 46  1  0  0  0  0
 47  5  1  6  0  0  0
 48  6  1  6  0  0  0
  7 10  1  0  0  0  0
 25  7  1  0  0  0  0
  8  9  1  0  0  0  0
 29  8  1  0  0  0  0
 30  9  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 28 11  1  0  0  0  0
 12 15  1  0  0  0  0
 31 12  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 18 79  1  0  0  0  0
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 28 19  1  0  0  0  0
 27 20  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  6  0  0  0
 21 71  1  0  0  0  0
 22 46  1  0  0  0  0
 22 72  1  0  0  0  0
 23 52  2  0  0  0  0
 23 53  1  0  0  0  0
 24 54  2  0  0  0  0
 24 55  1  0  0  0  0
 25 80  1  1  0  0  0
 29 25  1  1  0  0  0
 26 81  1  0  0  0  0
 26 32  1  0  0  0  0
 26 45  1  0  0  0  0
 27 82  1  1  0  0  0
 47 27  1  0  0  0  0
 28 83  1  1  0  0  0
 28 56  1  0  0  0  0
 29 84  1  6  0  0  0
 48 29  1  0  0  0  0
 30 85  1  6  0  0  0
 36 30  1  0  0  0  0
 30 48  1  0  0  0  0
 31 86  1  6  0  0  0
 36 31  1  0  0  0  0
 31 47  1  0  0  0  0
 32 87  1  0  0  0  0
 32 57  1  0  0  0  0
 33 88  1  1  0  0  0
 36 33  1  0  0  0  0
 33 58  1  0  0  0  0
 34 89  1  1  0  0  0
 39 34  1  0  0  0  0
 34 73  1  0  0  0  0
 35 50  2  0  0  0  0
 35 59  1  0  0  0  0
 36 90  1  1  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 37 54  1  0  0  0  0
 38 91  1  6  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 60  1  1  0  0  0
 39 92  1  6  0  0  0
 39 74  1  1  0  0  0
 40 93  1  1  0  0  0
 40 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 61  1  0  0  0  0
 41 49  1  0  0  0  0
 41 52  1  0  0  0  0
 42 53  2  0  0  0  0
 42 55  1  0  0  0  0
 43 51  2  0  0  0  0
 43 62  1  0  0  0  0
 44 94  1  1  0  0  0
 44 55  1  6  0  0  0
 44 73  1  0  0  0  0
 45 63  2  0  0  0  0
 45 79  1  0  0  0  0
 64 76  1  0  0  0  0
 65 76  1  0  0  0  0
 66 76  2  0  0  0  0
 67 77  1  0  0  0  0
 68 77  2  0  0  0  0
 69 78  1  0  0  0  0
 70 78  2  0  0  0  0
 71 77  1  0  0  0  0
 72 78  1  0  0  0  0
 74 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
M  CHG  4  59  -1  62  -1  64  -1  65  -1
M  END
> <DATABASE_ID>
NP0334287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCC([H])(O)C([H])(C)C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47-,48+/m1/s1

> <INCHI_KEY>
SZBMUAIJWNJARR-QBMFOUIGSA-J

> <FORMULA>
C48H76N7O20P3S

> <MOLECULAR_WEIGHT>
1196.15

> <EXACT_MASS>
1195.410064363

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
119.06659071112581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-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-dimethylbutanimidate

> <JCHEM_LOGP>
-0.29204874655736396

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9128982707053486

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196823426202668

> <JCHEM_PKA_STRONGEST_BASIC>
4.851868275395007

> <JCHEM_POLAR_SURFACE_AREA>
442.6200000000001

> <JCHEM_REFRACTIVITY>
304.0306999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-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-dimethylbutanimidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334287 ((24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA)
Download
PDB for NP0334287 ((24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      24.540  11.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.205  11.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.996  22.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.076  22.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.769  10.968   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.136  12.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.206  13.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.035  15.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.541  15.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.873  12.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.782  10.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.263  11.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.203  16.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.275  10.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.756  11.609   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.203  17.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.870  12.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.204  13.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.336  12.937   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.354  14.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.535  30.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.536  23.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.252  34.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.677  36.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.540  12.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.205  12.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.830  13.257   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.812  11.472   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.874  13.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.311  14.218   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.293  12.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.539  13.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.848  15.042   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.201  31.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.537  15.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.817  13.898   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.760  36.520   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.764  31.928   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.794  30.783   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.536  20.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.167  37.146   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.599  34.989   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.869  19.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.534  33.262   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.872  13.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.536  22.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.799  12.113   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.280  13.073   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.328  38.678   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      12.537  13.700   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       9.869  18.320   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -3.413  36.241   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -1.845  34.083   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       0.647  37.146   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       0.907  34.668   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      36.319  11.152   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      20.539  15.240   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      30.372  16.507   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.870  16.010   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0      -0.768  31.767   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.202  19.860   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.203  20.630   0.000  0.00  0.00           O-1
HETATM   63  O   UNK     0      17.872  15.240   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.467  30.266   0.000  0.00  0.00           O-1
HETATM   65  O   UNK     0       0.485  27.337   0.000  0.00  0.00           O-1
HETATM   66  O   UNK     0      -1.455  28.325   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.098  26.996   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.638  29.663   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.662  26.020   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.742  26.020   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.535  29.100   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.202  24.480   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.040  32.941   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.474  29.277   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       7.202  27.560   0.000  0.00  0.00           O+0
HETATM   76  P   UNK     0       0.009  28.801   0.000  0.00  0.00           P+0
HETATM   77  P   UNK     0       5.868  28.330   0.000  0.00  0.00           P+0
HETATM   78  P   UNK     0       7.202  26.020   0.000  0.00  0.00           P+0
HETATM   79  S   UNK     0      16.538  12.930   0.000  0.00  0.00           S+0
HETATM   80  H   UNK     0      23.206  12.160   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      20.539  12.160   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      33.860  14.402   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      35.288  10.008   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      24.582  14.539   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      28.787  12.753   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      31.324  13.577   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      21.873  14.470   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      31.878  16.187   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.493  32.249   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      29.341  15.362   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.075  33.219   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.991  29.814   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.869  21.400   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.503  34.458   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   46                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   10   25                                                       
CONECT    8    9   29                                                       
CONECT    9    8   30                                                       
CONECT   10    7   32                                                       
CONECT   11   14   28                                                       
CONECT   12   15   31                                                       
CONECT   13   16   35                                                       
CONECT   14   11   47                                                       
CONECT   15   12   48                                                       
CONECT   16   13   51                                                       
CONECT   17   18   50                                                       
CONECT   18   17   79                                                       
CONECT   19   27   28                                                       
CONECT   20   27   33                                                       
CONECT   21   34   71                                                       
CONECT   22   46   72                                                       
CONECT   23   52   53                                                       
CONECT   24   54   55                                                       
CONECT   25    1    7   80   29                                             
CONECT   26    2   81   32   45                                             
CONECT   27   19   20   82   47                                             
CONECT   28   11   19   83   56                                             
CONECT   29    8   25   84   48                                             
CONECT   30    9   85   36   48                                             
CONECT   31   12   86   36   47                                             
CONECT   32   10   26   87   57                                             
CONECT   33   20   88   36   58                                             
CONECT   34   21   89   39   73                                             
CONECT   35   13   50   59                                                  
CONECT   36   30   31   33   90                                             
CONECT   37   41   42   54                                                  
CONECT   38   91   39   44   60                                             
CONECT   39   34   38   92   74                                             
CONECT   40   93   43   46   61                                             
CONECT   41   37   49   52                                                  
CONECT   42   37   53   55                                                  
CONECT   43   40   51   62                                                  
CONECT   44   38   94   55   73                                             
CONECT   45   26   63   79                                                  
CONECT   46    3    4   22   40                                             
CONECT   47    5   14   27   31                                             
CONECT   48    6   15   29   30                                             
CONECT   49   41                                                            
CONECT   50   17   35                                                       
CONECT   51   16   43                                                       
CONECT   52   23   41                                                       
CONECT   53   23   42                                                       
CONECT   54   24   37                                                       
CONECT   55   24   42   44                                                  
CONECT   56   28                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   35                                                            
CONECT   60   38                                                            
CONECT   61   40                                                            
CONECT   62   43                                                            
CONECT   63   45                                                            
CONECT   64   76                                                            
CONECT   65   76                                                            
CONECT   66   76                                                            
CONECT   67   77                                                            
CONECT   68   77                                                            
CONECT   69   78                                                            
CONECT   70   78                                                            
CONECT   71   21   77                                                       
CONECT   72   22   78                                                       
CONECT   73   34   44                                                       
CONECT   74   39   76                                                       
CONECT   75   77   78                                                       
CONECT   76   64   65   66   74                                             
CONECT   77   67   68   71   75                                             
CONECT   78   69   70   72   75                                             
CONECT   79   18   45                                                       
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   44                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  200    0
END

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3D PDB for NP0334287 ((24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA)
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SMILES for NP0334287 ((24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA)
[H][C@@](C)(CCC([H])(O)C([H])(C)C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C
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INCHI for NP0334287 ((24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA)
InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47-,48+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC48H76N7O20P3S
Average Mass1196.1500 Da
Monoisotopic Mass1195.41006 Da
IUPAC Name(Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-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-dimethylbutanimidate
Traditional Name(Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-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-dimethylbutanimidate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCC([H])(O)C([H])(C)C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C
InChI Identifier
InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47-,48+/m1/s1
InChI KeySZBMUAIJWNJARR-QBMFOUIGSA-J
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 acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentAcyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Triterpenoid
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Trihydroxy bile acid, alcohol, or derivatives
    • 

  • 24-hydroxysteroid
    • 

  • Cholane-skeleton
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • 7-hydroxysteroid
    • 

  • 7-alpha-hydroxysteroid
    • 

  • 3-alpha-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • Steroid
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Pentose phosphate
    • 

  • Organic pyrophosphate
    • 

  • Imidazopyrimidine
    • 

  • Imidolactam
    • 

  • Alkyl phosphate
    • 

  • Pyrimidine
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • N-substituted imidazole
    • 

  • Monosaccharide
    • 

  • Heteroaromatic compound
    • 

  • Tetrahydrofuran
    • 

  • 2-imidazoline
    • 

  • Cyclic alcohol
    • 

  • Azole
    • 

  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Amino acid or derivatives
    • 

  • Formamidine
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Sulfenyl compound
    • 

  • Carboximidamide
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboximidic acid
    • 

  • Amidine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • Alcohol
    • 

  • Organic anion
    • 

  • 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-0.29ChemAxon
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area442.62 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity304.03 m³·mol⁻¹ChemAxon
Polarizability119.07 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available