Hmdb loader

Showing metabocard for 24-hydroxy-3-oxocholest-4-en-26-oyl-CoA (HMDB0304094)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:07:38 UTC
Update Date2021-09-24 07:07:38 UTC
HMDB IDHMDB0304094
Secondary Accession NumbersNone
Metabolite Identification
Common Name24-hydroxy-3-oxocholest-4-en-26-oyl-CoA
Description24-hydroxy-3-oxocholest-4-en-26-oyl-coa is a member of the class of compounds known as 3-hydroxyacyl coas. 3-hydroxyacyl coas are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. 24-hydroxy-3-oxocholest-4-en-26-oyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 24-hydroxy-3-oxocholest-4-en-26-oyl-coa can be found in a number of food items such as abalone, gram bean, common walnut, and oyster mushroom, which makes 24-hydroxy-3-oxocholest-4-en-26-oyl-coa a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304094 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)


  Mrv1533005141521392D          

 78 84  0  0  0  0            999 V2000
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M  CHG  4  39  -1  41  -1  56  -1  57  -1
M  END
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3D MOL for HMDB0304094 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)

HMDB0304094
     RDKit          3D
24-hydroxy-3-oxocholest-4-en-26-oyl-CoA
150156  0  0  0  0  0  0  0  0999 V2000
   -6.0429    2.6941   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696    1.9426   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834    0.8991   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -0.0994   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116   -1.1612   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46119  1  0
 48120  1  0
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 61127  1  0
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 70136  1  0
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 75144  1  0
 75145  1  0
 76146  1  0
 76147  1  0
 78148  1  0
 78149  1  0
 78150  1  0
M  CHG  4  31  -1  35  -1  57  -1  58  -1
M  END
Download

3D SDF for HMDB0304094 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)


  Mrv1533005141521392D          

 78 84  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 47 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  2  0  0  0  0
 46 55  1  0  0  0  0
 31 56  1  0  0  0  0
 28 57  1  0  0  0  0
  9 58  2  0  0  0  0
  2 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 66 72  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 59 77  1  0  0  0  0
 62 77  1  0  0  0  0
 63 74  1  0  0  0  0
M  CHG  4  39  -1  41  -1  56  -1  57  -1
M  END
> <DATABASE_ID>
HMDB0304094

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4

> <INCHI_KEY>
LPAPCIXIEIQRQA-UHFFFAOYSA-J

> <FORMULA>
C48H72N7O19P3S

> <MOLECULAR_WEIGHT>
1176.12

> <EXACT_MASS>
1175.383849614

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
116.30534934169152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-hydroxy-2-methylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
-0.31636056447874666

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035532644795476

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207410939325603

> <JCHEM_PKA_STRONGEST_BASIC>
4.945899126735286

> <JCHEM_POLAR_SURFACE_AREA>
412.2499999999999

> <JCHEM_REFRACTIVITY>
277.84940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-hydroxy-2-methylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304094 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)

HMDB0304094
     RDKit          3D
24-hydroxy-3-oxocholest-4-en-26-oyl-CoA
150156  0  0  0  0  0  0  0  0999 V2000
   -6.0429    2.6941   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696    1.9426   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834    0.8991   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -0.0994   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116   -1.1612   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -1.7721    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -2.2337   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -2.8310   -2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.9289   -2.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -2.1088   -3.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -1.3201   -2.7311 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -0.7610   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -1.8602   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -1.3770    1.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -0.8818    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -0.9381    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -0.3905    2.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.5805    2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438   -0.2395    2.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.0417    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -2.1466    0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -0.7093    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -1.8509   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.4656   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    0.1865   -1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.7501   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    0.5753   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    1.6165   -2.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952    1.6039   -3.5745 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.2749    2.1847   -4.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8975    2.5687   -2.9232 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.1974    0.0239   -3.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -0.0928   -4.1269 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.2528   -1.5555   -4.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1915    0.6983   -5.5949 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.7834    0.5942   -2.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241   -0.1807   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912    0.5295   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833    0.7244   -1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7712   -0.3247   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9740    0.1851   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4289    1.4691   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5702    1.5996    0.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798    0.4280    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9271    0.0049    1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9602    0.8935    2.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9391   -1.2784    2.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9466   -2.1046    1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9430   -1.6930    1.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8676   -0.4365    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0112   -1.1301    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5556   -2.2779   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   -0.2129    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1858    0.6952    1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1715    0.6119    2.8790 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.0180    1.5688    2.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0335    1.1008    4.2613 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.5377   -0.9459    3.1023 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1047    1.5091   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7607    2.8089   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7825    3.1527   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6832    2.0395    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8567    1.7605    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2030    1.8916    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1936    1.7391    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0702    0.2806    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1573   -0.4549    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9782   -1.8649    2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7761   -2.4326    3.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8673   -2.6007    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642   -1.6998    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7631   -0.4107    2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7249   -0.8753    3.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6166    0.4973    1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3175   -0.1743    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0488   -0.3745   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2302    0.9065   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2961    0.6086   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    3.7967   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650    2.4677   -2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    2.4491   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0376    2.6980    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597    0.4674    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340    1.4797    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424   -0.5787   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    0.4405   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896   -0.7905    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -1.7107    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -3.0988   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -3.8578   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549   -2.2572   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895   -2.9008   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    0.1020   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.2798   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -2.3730    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -2.6146   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -1.3873    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.6925    3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    0.7559    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -0.0008    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -1.6512    3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.6693    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -0.5278    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -2.6249   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -0.8762   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.5346   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    0.8198   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    1.8994    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    2.5816   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    1.8168    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.3856   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    0.6672   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8129   -0.2915   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966   -1.1427   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.5311   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0868   -0.9713   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9390    2.2471   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7306    1.1254    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9761    1.3299    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783   -3.1214    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5942   -1.3391    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0007   -3.0765    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9499   -0.8136    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8094    0.8943   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    3.6525   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2440    2.7050   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4745    4.0922   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7648    3.3599   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217    2.2235    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8501    2.6668    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4972    1.1308   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3452    2.9219    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2017    2.0108    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7781    2.3660    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1340    0.0097    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3046   -3.2401    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4815   -3.3357    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9789   -1.5915    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8306   -2.2431    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4204   -1.9307    3.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9152   -0.3085    4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6377   -0.6535    4.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3598    0.8802    2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    0.4085    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2655   -1.1320    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0441   -0.8367   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7075   -1.2149   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8928    1.4736   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7224    0.2209   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9408   -0.2341   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
  2 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 53 38  1  0
 77 59  1  0
 50 41  1  0
 77 62  1  0
 50 44  1  0
 74 63  1  0
 72 66  1  0
  1 79  1  0
  1 80  1  0
  1 81  1  0
  2 82  1  0
  3 83  1  0
  3 84  1  0
  4 85  1  0
  4 86  1  0
  5 87  1  0
  6 88  1  0
  7 89  1  0
  8 90  1  0
  8 91  1  0
  8 92  1  0
 12 93  1  0
 12 94  1  0
 13 95  1  0
 13 96  1  0
 14 97  1  0
 17 98  1  0
 17 99  1  0
 18100  1  0
 18101  1  0
 19102  1  0
 22103  1  0
 23104  1  0
 25105  1  0
 25106  1  0
 25107  1  0
 26108  1  0
 26109  1  0
 26110  1  0
 27111  1  0
 27112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 40116  1  0
 42117  1  0
 46118  1  0
 46119  1  0
 48120  1  0
 51121  1  0
 52122  1  0
 53123  1  0
 59124  1  0
 60125  1  0
 60126  1  0
 61127  1  0
 61128  1  0
 62129  1  0
 63130  1  0
 64131  1  0
 64132  1  0
 65133  1  0
 65134  1  0
 67135  1  0
 70136  1  0
 70137  1  0
 71138  1  0
 71139  1  0
 73140  1  0
 73141  1  0
 73142  1  0
 74143  1  0
 75144  1  0
 75145  1  0
 76146  1  0
 76147  1  0
 78148  1  0
 78149  1  0
 78150  1  0
M  CHG  4  31  -1  35  -1  57  -1  58  -1
M  END
Download

PDB for HMDB0304094 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.017  -5.705   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      17.018  -3.395   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      18.352  -4.165   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.685  -3.395   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      21.019  -4.165   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.353  -3.395   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.353  -1.855   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.686  -4.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.020  -3.395   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      26.354  -4.165   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      27.687  -3.395   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      27.687  -1.855   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      29.021  -4.165   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.021  -5.705   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      30.355  -3.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.585  -2.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.125  -4.728   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.689  -2.625   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      33.022  -3.395   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      34.356  -2.625   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      35.126  -3.958   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      35.690  -1.855   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      37.023  -2.625   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      36.253  -3.958   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      38.357  -3.395   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      39.691  -2.625   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.024  -3.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.431  -2.768   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      42.751  -1.262   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      44.216  -0.786   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      44.692  -2.251   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0      43.740   0.679   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      45.681  -0.310   0.000  0.00  0.00           O-1
HETATM   42  C   UNK     0      43.462  -3.913   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      44.993  -3.752   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      42.692  -5.246   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      41.185  -4.926   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      43.318  -6.653   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      42.548  -7.987   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.578  -9.131   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.103 -10.596   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      44.133 -11.741   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      41.596 -10.916   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      40.566  -9.772   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      41.042  -8.307   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      44.985  -8.505   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      44.824  -6.974   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      37.793  -1.291   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      33.586  -1.291   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0      15.684  -5.705   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   58                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   57                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33   56                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44   35                                                       
CONECT   46   44   47   55                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   47                                                       
CONECT   54   48   55                                                       
CONECT   55   54   46                                                       
CONECT   56   31                                                            
CONECT   57   28                                                            
CONECT   58    9                                                            
CONECT   59    2   60   77                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   77                                                  
CONECT   63   62   64   74                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   72                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   66   74                                             
CONECT   73   72                                                            
CONECT   74   72   75   63                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   59   62                                             
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END
Download

3D PDB for HMDB0304094 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)

COMPND    HMDB0304094
HETATM    1  C1  UNL     1      -6.043   2.694  -1.831  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.870   1.943  -0.797  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.983   0.899  -0.224  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.467  -0.099  -1.253  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.612  -1.161  -0.595  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.502  -1.772   0.351  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.301  -2.234  -1.570  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.655  -2.831  -2.033  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.486  -1.929  -2.731  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.974  -2.109  -3.894  1.00  0.00           O  
HETATM   11  S1  UNL     1      -1.855  -1.320  -2.731  1.00  0.00           S  
HETATM   12  C9  UNL     1      -1.213  -0.761  -1.184  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.088  -1.860  -0.177  1.00  0.00           C  
HETATM   14  N1  UNL     1      -0.514  -1.377   1.067  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.853  -0.882   1.107  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.462  -0.938   0.015  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.368  -0.391   2.354  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.721  -0.581   2.840  1.00  0.00           C  
HETATM   19  N2  UNL     1       3.844  -0.240   2.043  1.00  0.00           N  
HETATM   20  C14 UNL     1       4.307  -1.042   0.978  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.708  -2.147   0.751  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.442  -0.709   0.098  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.724  -1.851  -0.693  1.00  0.00           O  
HETATM   24  C16 UNL     1       5.164   0.466  -0.798  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.958   0.186  -1.682  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.017   1.750  -0.052  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.389   0.575  -1.710  1.00  0.00           C  
HETATM   28  O6  UNL     1       6.283   1.617  -2.603  1.00  0.00           O  
HETATM   29  P1  UNL     1       7.695   1.604  -3.574  1.00  0.00           P  
HETATM   30  O7  UNL     1       7.275   2.185  -4.914  1.00  0.00           O  
HETATM   31  O8  UNL     1       8.898   2.569  -2.923  1.00  0.00           O1-
HETATM   32  O9  UNL     1       8.197   0.024  -3.838  1.00  0.00           O  
HETATM   33  P2  UNL     1       9.853  -0.093  -4.127  1.00  0.00           P  
HETATM   34  O10 UNL     1      10.253  -1.555  -4.297  1.00  0.00           O  
HETATM   35  O11 UNL     1      10.192   0.698  -5.595  1.00  0.00           O1-
HETATM   36  O12 UNL     1      10.783   0.594  -2.922  1.00  0.00           O  
HETATM   37  C20 UNL     1      10.824  -0.181  -1.760  1.00  0.00           C  
HETATM   38  C21 UNL     1      11.691   0.530  -0.741  1.00  0.00           C  
HETATM   39  O13 UNL     1      12.983   0.724  -1.170  1.00  0.00           O  
HETATM   40  C22 UNL     1      13.771  -0.325  -0.767  1.00  0.00           C  
HETATM   41  N3  UNL     1      14.974   0.185  -0.160  1.00  0.00           N  
HETATM   42  C23 UNL     1      15.429   1.469  -0.280  1.00  0.00           C  
HETATM   43  N4  UNL     1      16.570   1.600   0.412  1.00  0.00           N  
HETATM   44  C24 UNL     1      16.880   0.428   0.987  1.00  0.00           C  
HETATM   45  C25 UNL     1      17.927   0.005   1.797  1.00  0.00           C  
HETATM   46  N5  UNL     1      18.960   0.894   2.177  1.00  0.00           N  
HETATM   47  N6  UNL     1      17.939  -1.278   2.217  1.00  0.00           N  
HETATM   48  C26 UNL     1      16.947  -2.105   1.843  1.00  0.00           C  
HETATM   49  N7  UNL     1      15.943  -1.693   1.065  1.00  0.00           N  
HETATM   50  C27 UNL     1      15.868  -0.436   0.613  1.00  0.00           C  
HETATM   51  C28 UNL     1      13.011  -1.130   0.259  1.00  0.00           C  
HETATM   52  O14 UNL     1      12.556  -2.278  -0.362  1.00  0.00           O  
HETATM   53  C29 UNL     1      11.829  -0.213   0.550  1.00  0.00           C  
HETATM   54  O15 UNL     1      12.186   0.695   1.548  1.00  0.00           O  
HETATM   55  P3  UNL     1      11.171   0.612   2.879  1.00  0.00           P  
HETATM   56  O16 UNL     1      10.018   1.569   2.705  1.00  0.00           O  
HETATM   57  O17 UNL     1      12.033   1.101   4.261  1.00  0.00           O1-
HETATM   58  O18 UNL     1      10.538  -0.946   3.102  1.00  0.00           O1-
HETATM   59  C30 UNL     1      -8.105   1.509  -1.478  1.00  0.00           C  
HETATM   60  C31 UNL     1      -8.761   2.809  -1.931  1.00  0.00           C  
HETATM   61  C32 UNL     1      -9.783   3.153  -0.842  1.00  0.00           C  
HETATM   62  C33 UNL     1      -9.683   2.040   0.121  1.00  0.00           C  
HETATM   63  C34 UNL     1     -10.857   1.761   1.003  1.00  0.00           C  
HETATM   64  C35 UNL     1     -12.203   1.892   0.378  1.00  0.00           C  
HETATM   65  C36 UNL     1     -13.194   1.739   1.557  1.00  0.00           C  
HETATM   66  C37 UNL     1     -13.070   0.281   1.879  1.00  0.00           C  
HETATM   67  C38 UNL     1     -14.157  -0.455   2.057  1.00  0.00           C  
HETATM   68  C39 UNL     1     -13.978  -1.865   2.367  1.00  0.00           C  
HETATM   69  O19 UNL     1     -14.776  -2.433   3.139  1.00  0.00           O  
HETATM   70  C40 UNL     1     -12.867  -2.601   1.769  1.00  0.00           C  
HETATM   71  C41 UNL     1     -11.764  -1.700   1.225  1.00  0.00           C  
HETATM   72  C42 UNL     1     -11.763  -0.411   2.012  1.00  0.00           C  
HETATM   73  C43 UNL     1     -11.725  -0.875   3.483  1.00  0.00           C  
HETATM   74  C44 UNL     1     -10.617   0.497   1.785  1.00  0.00           C  
HETATM   75  C45 UNL     1      -9.317  -0.174   1.426  1.00  0.00           C  
HETATM   76  C46 UNL     1      -9.049  -0.375  -0.025  1.00  0.00           C  
HETATM   77  C47 UNL     1      -9.230   0.907  -0.755  1.00  0.00           C  
HETATM   78  C48 UNL     1     -10.296   0.609  -1.828  1.00  0.00           C  
HETATM   79  H1  UNL     1      -6.090   3.797  -1.702  1.00  0.00           H  
HETATM   80  H2  UNL     1      -6.365   2.468  -2.863  1.00  0.00           H  
HETATM   81  H3  UNL     1      -4.962   2.449  -1.762  1.00  0.00           H  
HETATM   82  H4  UNL     1      -7.038   2.698   0.014  1.00  0.00           H  
HETATM   83  H5  UNL     1      -6.260   0.467   0.735  1.00  0.00           H  
HETATM   84  H6  UNL     1      -5.034   1.480   0.038  1.00  0.00           H  
HETATM   85  H7  UNL     1      -6.342  -0.579  -1.717  1.00  0.00           H  
HETATM   86  H8  UNL     1      -4.940   0.440  -2.042  1.00  0.00           H  
HETATM   87  H9  UNL     1      -3.790  -0.790   0.001  1.00  0.00           H  
HETATM   88  H10 UNL     1      -5.167  -1.711   1.257  1.00  0.00           H  
HETATM   89  H11 UNL     1      -3.830  -3.099  -1.023  1.00  0.00           H  
HETATM   90  H12 UNL     1      -5.439  -3.858  -2.397  1.00  0.00           H  
HETATM   91  H13 UNL     1      -6.055  -2.257  -2.875  1.00  0.00           H  
HETATM   92  H14 UNL     1      -6.290  -2.901  -1.151  1.00  0.00           H  
HETATM   93  H15 UNL     1      -1.804   0.102  -0.739  1.00  0.00           H  
HETATM   94  H16 UNL     1      -0.195  -0.280  -1.331  1.00  0.00           H  
HETATM   95  H17 UNL     1      -2.016  -2.373   0.092  1.00  0.00           H  
HETATM   96  H18 UNL     1      -0.364  -2.615  -0.606  1.00  0.00           H  
HETATM   97  H19 UNL     1      -1.084  -1.387   1.924  1.00  0.00           H  
HETATM   98  H20 UNL     1       0.604  -0.692   3.177  1.00  0.00           H  
HETATM   99  H21 UNL     1       1.156   0.756   2.326  1.00  0.00           H  
HETATM  100  H22 UNL     1       2.793  -0.001   3.848  1.00  0.00           H  
HETATM  101  H23 UNL     1       2.881  -1.651   3.228  1.00  0.00           H  
HETATM  102  H24 UNL     1       4.378   0.669   2.262  1.00  0.00           H  
HETATM  103  H25 UNL     1       6.352  -0.528   0.714  1.00  0.00           H  
HETATM  104  H26 UNL     1       5.797  -2.625  -0.069  1.00  0.00           H  
HETATM  105  H27 UNL     1       3.721  -0.876  -1.676  1.00  0.00           H  
HETATM  106  H28 UNL     1       4.200   0.535  -2.699  1.00  0.00           H  
HETATM  107  H29 UNL     1       3.111   0.820  -1.291  1.00  0.00           H  
HETATM  108  H30 UNL     1       3.973   1.899   0.291  1.00  0.00           H  
HETATM  109  H31 UNL     1       5.196   2.582  -0.796  1.00  0.00           H  
HETATM  110  H32 UNL     1       5.772   1.817   0.745  1.00  0.00           H  
HETATM  111  H33 UNL     1       6.504  -0.386  -2.272  1.00  0.00           H  
HETATM  112  H34 UNL     1       7.268   0.667  -1.040  1.00  0.00           H  
HETATM  113  H35 UNL     1       9.813  -0.291  -1.341  1.00  0.00           H  
HETATM  114  H36 UNL     1      11.297  -1.143  -2.029  1.00  0.00           H  
HETATM  115  H37 UNL     1      11.250   1.531  -0.499  1.00  0.00           H  
HETATM  116  H38 UNL     1      14.087  -0.971  -1.621  1.00  0.00           H  
HETATM  117  H39 UNL     1      14.939   2.247  -0.845  1.00  0.00           H  
HETATM  118  H40 UNL     1      19.731   1.125   1.512  1.00  0.00           H  
HETATM  119  H41 UNL     1      18.976   1.330   3.110  1.00  0.00           H  
HETATM  120  H42 UNL     1      16.978  -3.121   2.189  1.00  0.00           H  
HETATM  121  H43 UNL     1      13.594  -1.339   1.158  1.00  0.00           H  
HETATM  122  H44 UNL     1      13.001  -3.076   0.020  1.00  0.00           H  
HETATM  123  H45 UNL     1      10.950  -0.814   0.812  1.00  0.00           H  
HETATM  124  H46 UNL     1      -7.809   0.894  -2.365  1.00  0.00           H  
HETATM  125  H47 UNL     1      -8.081   3.652  -2.002  1.00  0.00           H  
HETATM  126  H48 UNL     1      -9.244   2.705  -2.919  1.00  0.00           H  
HETATM  127  H49 UNL     1      -9.474   4.092  -0.297  1.00  0.00           H  
HETATM  128  H50 UNL     1     -10.765   3.360  -1.258  1.00  0.00           H  
HETATM  129  H51 UNL     1      -8.822   2.223   0.831  1.00  0.00           H  
HETATM  130  H52 UNL     1     -10.850   2.667   1.701  1.00  0.00           H  
HETATM  131  H53 UNL     1     -12.497   1.131  -0.328  1.00  0.00           H  
HETATM  132  H54 UNL     1     -12.345   2.922   0.032  1.00  0.00           H  
HETATM  133  H55 UNL     1     -14.202   2.011   1.254  1.00  0.00           H  
HETATM  134  H56 UNL     1     -12.778   2.366   2.373  1.00  0.00           H  
HETATM  135  H57 UNL     1     -15.134   0.010   1.969  1.00  0.00           H  
HETATM  136  H58 UNL     1     -13.305  -3.240   0.945  1.00  0.00           H  
HETATM  137  H59 UNL     1     -12.482  -3.336   2.518  1.00  0.00           H  
HETATM  138  H60 UNL     1     -11.979  -1.592   0.166  1.00  0.00           H  
HETATM  139  H61 UNL     1     -10.831  -2.243   1.459  1.00  0.00           H  
HETATM  140  H62 UNL     1     -11.420  -1.931   3.579  1.00  0.00           H  
HETATM  141  H63 UNL     1     -10.915  -0.308   4.034  1.00  0.00           H  
HETATM  142  H64 UNL     1     -12.638  -0.654   4.029  1.00  0.00           H  
HETATM  143  H65 UNL     1     -10.360   0.880   2.836  1.00  0.00           H  
HETATM  144  H66 UNL     1      -8.430   0.408   1.820  1.00  0.00           H  
HETATM  145  H67 UNL     1      -9.265  -1.132   1.961  1.00  0.00           H  
HETATM  146  H68 UNL     1      -8.044  -0.837  -0.096  1.00  0.00           H  
HETATM  147  H69 UNL     1      -9.708  -1.215  -0.384  1.00  0.00           H  
HETATM  148  H70 UNL     1     -10.893   1.474  -2.077  1.00  0.00           H  
HETATM  149  H71 UNL     1      -9.722   0.221  -2.711  1.00  0.00           H  
HETATM  150  H72 UNL     1     -10.941  -0.234  -1.512  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3   59   82
CONECT    3    4   83   84
CONECT    4    5   85   86
CONECT    5    6    7   87
CONECT    6   88
CONECT    7    8    9   89
CONECT    8   90   91   92
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   93   94
CONECT   13   14   95   96
CONECT   14   15   97
CONECT   15   16   16   17
CONECT   17   18   98   99
CONECT   18   19  100  101
CONECT   19   20  102
CONECT   20   21   21   22
CONECT   22   23   24  103
CONECT   23  104
CONECT   24   25   26   27
CONECT   25  105  106  107
CONECT   26  108  109  110
CONECT   27   28  111  112
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   36   37
CONECT   37   38  113  114
CONECT   38   39   53  115
CONECT   39   40
CONECT   40   41   51  116
CONECT   41   42   50
CONECT   42   43   43  117
CONECT   43   44
CONECT   44   45   45   50
CONECT   45   46   47
CONECT   46  118  119
CONECT   47   48   48
CONECT   48   49  120
CONECT   49   50   50
CONECT   51   52   53  121
CONECT   52  122
CONECT   53   54  123
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   59   60   77  124
CONECT   60   61  125  126
CONECT   61   62  127  128
CONECT   62   63   77  129
CONECT   63   64   74  130
CONECT   64   65  131  132
CONECT   65   66  133  134
CONECT   66   67   67   72
CONECT   67   68  135
CONECT   68   69   69   70
CONECT   70   71  136  137
CONECT   71   72  138  139
CONECT   72   73   74
CONECT   73  140  141  142
CONECT   74   75  143
CONECT   75   76  144  145
CONECT   76   77  146  147
CONECT   77   78
CONECT   78  148  149  150
END
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SMILES for HMDB0304094 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)

CC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
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INCHI for HMDB0304094 (24-hydroxy-3-oxocholest-4-en-26-oyl-CoA)

InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC48H72N7O19P3S
Average Molecular Weight1176.12
Monoisotopic Molecular Weight1175.383849614
IUPAC Name[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-hydroxy-2-methylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate
Traditional Name[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-hydroxy-2-methylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
CAS Registry NumberNot Available
SMILES
CC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4
InChI KeyLPAPCIXIEIQRQA-UHFFFAOYSA-J
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
  • Steroidal glycoside
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • 24-hydroxysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • Monohydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • Oxosteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Delta-4-steroid
  • Steroid
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Cyclohexenone
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • Alkyl phosphate
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Tetrahydrofuran
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Cyclic ketone
  • Carbothioic s-ester
  • Ketone
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organonitrogen compound
  • Amine
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Primary amine
  • Organosulfur compound
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.01ALOGPS
logP-0.32ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area412.25 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity277.85 m³·mol⁻¹ChemAxon
Polarizability116.31 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+313.5932859911
AllCCS[M+H-H2O]+314.17932859911
AllCCS[M+Na]+312.84132859911
AllCCS[M+NH4]+313.01332859911
AllCCS[M-H]-287.41832859911
AllCCS[M+Na-2H]-292.80932859911
AllCCS[M+HCOO]-298.61632859911
DeepCCS[M-2H]-327.05230932474
DeepCCS[M+Na]+300.86130932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030372
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available