Hmdb loader

Showing metabocard for (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA (HMDB0060306)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:51:29 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060306
Secondary Accession Numbers
  • HMDB60306
Metabolite Identification
Common Name(25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
Description(25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA, also known as (25S)-3α,7α-dihydroxy-5β-cholestanoyl-CoA, belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866041
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060306 ((25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA)


  Mrv0541 05161317512D          

 78 84  0  0  0  0            999 V2000
    1.8094    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8285    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    5.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    3.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6686    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2423    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9555    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4136    5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7730    6.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.9568    3.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9542    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    4.4136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3413    3.9720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9186    7.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397    4.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976    4.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3250    6.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8120    3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5278    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0989    3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 78 19  1  0  0  0  0
 78 45  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060306 ((25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA)

HMDB0060306
     RDKit          3D
(25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
158164  0  0  0  0  0  0  0  0999 V2000
   -4.7091   -2.2998   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -0.8263    0.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0189   -0.6561    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411   -1.4111    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215   -1.0469    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0772    0.2615    2.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3501    1.4354    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5638    0.3548    2.3587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9665    1.7303    2.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9767    2.2372    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5739    0.9180    1.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5328    0.9173    0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0011   -0.4711   -0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9257   -1.5157    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7800    0.5055   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5101   -1.7768   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0702   -1.7652   -2.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7644    0.1661    1.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -0.7068    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -2.0385    0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4421   -0.7214   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5134   -0.0523   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2330    3.0388   -3.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9975    1.1412   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2578    0.8846   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0710    0.0005   -0.5955 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3020   -0.2011   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380   -0.2861   -0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5679   -0.0477   -0.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9760    0.9435   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2869    0.7824   -1.7361 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7279   -0.3129   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9697   -0.9059   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1155   -0.3978   -1.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0904   -2.0215   -0.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0240   -2.5489    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8178   -1.9409    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6333   -0.8280   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998    0.8350    0.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2977    0.6532    2.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975    0.6836    0.7124 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9328   -0.1054    1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8179    0.6830    2.7977 P   0  0  0  0  0  5  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060306 ((25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA)


  Mrv0541 05161317512D          

 78 84  0  0  0  0            999 V2000
    1.8094    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8285    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    5.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    3.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6686    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4386    3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2423    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9555    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4136    5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7730    6.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6673    3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6316    4.0705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6936    3.1144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950    4.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2107    4.5851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2726    3.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5697    5.0267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9568    3.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9542    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    4.4136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.8120    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8500    4.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3818    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2410    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    3.4574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413    3.9720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9186    7.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397    4.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976    4.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4998    6.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6599    5.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3250    6.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1855    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    2.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    5.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0829    4.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5265    5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7168    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8209    1.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6558    1.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4008    4.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2258    2.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7969    4.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9719    2.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5278    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6699    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0430    4.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8820    2.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0989    3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2689    2.2005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8133    3.4826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3844    3.4826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    3.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
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 19 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0060306

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1

> <INCHI_KEY>
SBYLHTNKEWSLBA-WKKPLVHGSA-N

> <FORMULA>
C48H80N7O19P3S

> <MOLECULAR_WEIGHT>
1184.171

> <EXACT_MASS>
1183.444253639

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
120.40146637855108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2S,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
-1.2020570982761325

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9024440362233381

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206408967685794

> <JCHEM_PKA_STRONGEST_BASIC>
4.926933589091019

> <JCHEM_POLAR_SURFACE_AREA>
411.07000000000005

> <JCHEM_REFRACTIVITY>
283.658

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2S,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060306 ((25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA)

HMDB0060306
     RDKit          3D
(25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
158164  0  0  0  0  0  0  0  0999 V2000
   -4.7091   -2.2998   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -0.8263    0.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0189   -0.6561    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411   -1.4111    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215   -1.0469    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0772    0.2615    2.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3501    1.4354    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5638    0.3548    2.3587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9665    1.7303    2.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9767    2.2372    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5739    0.9180    1.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5328    0.9173    0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0011   -0.4711   -0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9257   -1.5157    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9197   -1.3348    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3276    0.0446    1.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7800    0.5055   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7225   -0.4867   -1.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8022   -0.2924   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5101   -1.7768   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0702   -1.7652   -2.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9804   -0.5917   -3.1315 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.2945   -1.0229   -3.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0654    0.2365   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7411    0.6373   -1.3159 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.9890    1.1237    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7737    1.6857    0.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8900    1.3823    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.0885   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.7036   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.6792   -0.0498 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    2.2950   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    1.8429    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    0.4445    0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -0.3191    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -1.7134    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.1326    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.2777    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    0.1661    1.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -0.7068    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -2.0385    0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -0.2691    0.7326 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2146    1.0932    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -0.7214   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -2.2477   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134   -0.0523   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9032   -0.3569   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104   -0.7419   -2.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9108   -0.3738   -2.4913 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3861   -1.3174   -3.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013   -0.7140   -1.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476    1.1941   -3.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614    2.1161   -2.1128 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3563    3.1096   -1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.0388   -3.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9975    1.1412   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2578    0.8846   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0710    0.0005   -0.5955 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3020   -0.2011   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380   -0.2861   -0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5679   -0.0477   -0.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9760    0.9435   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2869    0.7824   -1.7361 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7279   -0.3129   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9697   -0.9059   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1155   -0.3978   -1.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0904   -2.0215   -0.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0240   -2.5489    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8178   -1.9409    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6333   -0.8280   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998    0.8350    0.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2977    0.6532    2.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975    0.6836    0.7124 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9328   -0.1054    1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8179    0.6830    2.7977 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.1461    1.8344    2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6680   -0.3874    3.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656    1.3503    4.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -2.7451   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -2.7330    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883   -2.3380   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -0.4861   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -1.0838    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    0.4092    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915   -2.5040    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -1.3232    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616   -1.9151    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5295   -1.1425    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8316    0.3280    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585    1.2282    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6642    1.9516    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0495    2.2604    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9247   -0.3785    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5550    1.6797    3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1804    2.4449    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5169    2.8111    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7449    2.8639    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0762    0.5060    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2170    1.4741   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7731   -0.7442    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4501   -2.4927    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4835   -1.6869   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1875   -2.1462    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4488   -1.4931    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1991    1.4925   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945   -0.2060   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7074    0.6035   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3051   -1.2553   -2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9694    0.4106   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3536    0.1462   -3.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3663   -1.7463   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8820   -2.6687   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2588   -1.6909   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6297   -2.6910   -3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6813    0.0484   -3.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9536   -0.4033   -3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6117    1.1836   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7297   -0.2623   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3613    1.4923   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5008    0.3345    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7321    1.9524    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6505    2.7678    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7988    1.5531    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    1.9211   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    3.4017   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    2.3621    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.2701    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.0565    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    1.1951    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -0.4604   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    0.1866    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -1.3805    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -2.5696    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -0.7873    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    1.5378    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718   -2.6271   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -2.5823   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -2.6767    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.7095   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.7522   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    0.5431   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228    0.7421   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810   -0.8138   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4555   -1.3402   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762    3.7715   -3.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1325    0.3895   -2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7576    1.8583   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537   -0.9594   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1860   -1.2255    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3003    1.7241   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3315    0.6172   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7586   -1.0179   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0798   -3.4375    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1255    1.8170    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5123    1.5448    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7797    1.6729    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0763   -1.2981    3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9889    1.6642    4.7618 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
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  6  7  1  0
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 20 21  1  0
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 27 28  1  0
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 37 38  1  0
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 40 42  1  0
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 56 57  1  0
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 71154  1  6
 72155  1  0
 73156  1  6
 77157  1  0
 78158  1  0
M  END
Download

PDB for HMDB0060306 ((25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       3.378   5.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.712   5.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.487   8.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.947   5.937   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.852   5.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.782   6.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.045   7.271   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.711   8.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.379   8.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.883   9.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.377   9.893   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.864   4.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.345   5.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.048   8.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.358   4.989   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.161   5.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.382   7.271   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.047   7.271   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.713   8.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.419   7.278   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.437   9.063   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.052   6.501   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.050   6.501   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.839  10.571   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.910  11.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.378   7.271   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.712   7.271   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.912   7.598   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.895   5.814   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.044   8.041   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.393   8.559   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.376   6.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.930   9.383   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.386   7.271   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.715   7.271   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.900   8.239   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.347  12.381   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.823   7.789   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.793   6.644   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.383   8.041   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.754  13.007   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.186  10.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.049   7.271   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.053   9.123   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.046   8.041   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.717   7.271   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.882   6.454   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.637   7.414   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      40.915  14.539   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      15.381   8.041   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      20.716   8.041   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      42.000  12.102   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      40.432   9.944   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      37.940  13.007   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      37.680  10.529   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      -8.401   5.493   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.454  10.848   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.715   5.731   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      39.355   7.628   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      23.383   9.581   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      22.049   5.731   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.046   9.581   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      34.938   5.252   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      36.999   2.963   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      34.824   3.077   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      30.615   7.834   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      32.155   5.167   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      29.488   7.834   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      27.948   5.167   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      32.719   7.271   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      27.384   7.271   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      35.547   8.802   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      37.113   5.138   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      30.051   5.731   0.000  0.00  0.00           O+0
HETATM   75  P   UNK     0      35.969   4.108   0.000  0.00  0.00           P+0
HETATM   76  P   UNK     0      31.385   6.501   0.000  0.00  0.00           P+0
HETATM   77  P   UNK     0      28.718   6.501   0.000  0.00  0.00           P+0
HETATM   78  S   UNK     0      11.380   7.271   0.000  0.00  0.00           S+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   46                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7    8    9                                                       
CONECT    8    7   26                                                       
CONECT    9    7   27                                                       
CONECT   10   11   30                                                       
CONECT   11   10   31                                                       
CONECT   12   15   29                                                       
CONECT   13   16   32                                                       
CONECT   14   17   35                                                       
CONECT   15   12   47                                                       
CONECT   16   13   48                                                       
CONECT   17   14   51                                                       
CONECT   18   19   50                                                       
CONECT   19   18   78                                                       
CONECT   20   28   29                                                       
CONECT   21   28   33                                                       
CONECT   22   34   70                                                       
CONECT   23   46   71                                                       
CONECT   24   52   53                                                       
CONECT   25   54   55                                                       
CONECT   26    1    8   30                                                  
CONECT   27    2    9   45                                                  
CONECT   28   20   21   47                                                  
CONECT   29   12   20   56                                                  
CONECT   30   10   26   48                                                  
CONECT   31   11   36   48                                                  
CONECT   32   13   36   47                                                  
CONECT   33   21   36   57                                                  
CONECT   34   22   39   72                                                  
CONECT   35   14   50   58                                                  
CONECT   36   31   32   33                                                  
CONECT   37   41   42   54                                                  
CONECT   38   39   44   59                                                  
CONECT   39   34   38   73                                                  
CONECT   40   43   46   60                                                  
CONECT   41   37   49   52                                                  
CONECT   42   37   53   55                                                  
CONECT   43   40   51   61                                                  
CONECT   44   38   55   72                                                  
CONECT   45   27   62   78                                                  
CONECT   46    3    4   23   40                                             
CONECT   47    5   15   28   32                                             
CONECT   48    6   16   30   31                                             
CONECT   49   41                                                            
CONECT   50   18   35                                                       
CONECT   51   17   43                                                       
CONECT   52   24   41                                                       
CONECT   53   24   42                                                       
CONECT   54   25   37                                                       
CONECT   55   25   42   44                                                  
CONECT   56   29                                                            
CONECT   57   33                                                            
CONECT   58   35                                                            
CONECT   59   38                                                            
CONECT   60   40                                                            
CONECT   61   43                                                            
CONECT   62   45                                                            
CONECT   63   75                                                            
CONECT   64   75                                                            
CONECT   65   75                                                            
CONECT   66   76                                                            
CONECT   67   76                                                            
CONECT   68   77                                                            
CONECT   69   77                                                            
CONECT   70   22   76                                                       
CONECT   71   23   77                                                       
CONECT   72   34   44                                                       
CONECT   73   39   75                                                       
CONECT   74   76   77                                                       
CONECT   75   63   64   65   73                                             
CONECT   76   66   67   70   74                                             
CONECT   77   68   69   71   74                                             
CONECT   78   19   45                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END
Download

3D PDB for HMDB0060306 ((25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA)

COMPND    HMDB0060306
HETATM    1  C1  UNL     1      -4.709  -2.300  -0.091  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.919  -0.826   0.252  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.019  -0.656   1.762  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.141  -1.411   2.351  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.522  -1.047   1.959  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.077   0.261   2.342  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.350   1.435   1.779  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.564   0.355   2.359  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.966   1.730   2.817  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.977   2.237   1.775  1.00  0.00           C  
HETATM   11  C11 UNL     1     -11.574   0.918   1.387  1.00  0.00           C  
HETATM   12  C12 UNL     1     -12.533   0.917   0.272  1.00  0.00           C  
HETATM   13  C13 UNL     1     -13.001  -0.471  -0.006  1.00  0.00           C  
HETATM   14  C14 UNL     1     -11.926  -1.516   0.001  1.00  0.00           C  
HETATM   15  C15 UNL     1     -10.920  -1.335   1.099  1.00  0.00           C  
HETATM   16  C16 UNL     1     -10.328   0.045   1.128  1.00  0.00           C  
HETATM   17  C17 UNL     1      -9.780   0.506  -0.166  1.00  0.00           C  
HETATM   18  C18 UNL     1     -13.723  -0.487  -1.334  1.00  0.00           C  
HETATM   19  C19 UNL     1     -12.802  -0.292  -2.514  1.00  0.00           C  
HETATM   20  C20 UNL     1     -14.510  -1.777  -1.493  1.00  0.00           C  
HETATM   21  C21 UNL     1     -15.070  -1.765  -2.906  1.00  0.00           C  
HETATM   22  C22 UNL     1     -15.980  -0.592  -3.131  1.00  0.00           C  
HETATM   23  O1  UNL     1     -17.295  -1.023  -3.422  1.00  0.00           O  
HETATM   24  C23 UNL     1     -16.065   0.237  -1.889  1.00  0.00           C  
HETATM   25  C24 UNL     1     -14.741   0.637  -1.316  1.00  0.00           C  
HETATM   26  C25 UNL     1     -14.989   1.124   0.095  1.00  0.00           C  
HETATM   27  C26 UNL     1     -13.774   1.686   0.765  1.00  0.00           C  
HETATM   28  O2  UNL     1     -13.890   1.382   2.132  1.00  0.00           O  
HETATM   29  C27 UNL     1      -3.717  -0.088  -0.221  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.801  -0.704  -0.749  1.00  0.00           O  
HETATM   31  S1  UNL     1      -3.555   1.679  -0.050  1.00  0.00           S  
HETATM   32  C28 UNL     1      -1.947   2.295  -0.570  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.882   1.843   0.425  1.00  0.00           C  
HETATM   34  N1  UNL     1      -0.832   0.444   0.513  1.00  0.00           N  
HETATM   35  C30 UNL     1       0.183  -0.319   0.454  1.00  0.00           C  
HETATM   36  O4  UNL     1      -0.048  -1.713   0.573  1.00  0.00           O  
HETATM   37  C31 UNL     1       1.573   0.133   0.273  1.00  0.00           C  
HETATM   38  C32 UNL     1       2.407  -0.278   1.489  1.00  0.00           C  
HETATM   39  N2  UNL     1       3.764   0.166   1.260  1.00  0.00           N  
HETATM   40  C33 UNL     1       4.663  -0.707   0.973  1.00  0.00           C  
HETATM   41  O5  UNL     1       4.291  -2.038   0.895  1.00  0.00           O  
HETATM   42  C34 UNL     1       6.071  -0.269   0.733  1.00  0.00           C  
HETATM   43  O6  UNL     1       6.215   1.093   0.875  1.00  0.00           O  
HETATM   44  C35 UNL     1       6.442  -0.721  -0.681  1.00  0.00           C  
HETATM   45  C36 UNL     1       6.296  -2.248  -0.685  1.00  0.00           C  
HETATM   46  C37 UNL     1       5.513  -0.052  -1.641  1.00  0.00           C  
HETATM   47  C38 UNL     1       7.903  -0.357  -0.913  1.00  0.00           C  
HETATM   48  O7  UNL     1       8.310  -0.742  -2.190  1.00  0.00           O  
HETATM   49  P1  UNL     1       9.911  -0.374  -2.491  1.00  0.00           P  
HETATM   50  O8  UNL     1      10.386  -1.317  -3.600  1.00  0.00           O  
HETATM   51  O9  UNL     1      10.901  -0.714  -1.156  1.00  0.00           O  
HETATM   52  O10 UNL     1      10.148   1.194  -3.065  1.00  0.00           O  
HETATM   53  P2  UNL     1      11.161   2.116  -2.113  1.00  0.00           P  
HETATM   54  O11 UNL     1      10.356   3.110  -1.268  1.00  0.00           O  
HETATM   55  O12 UNL     1      12.233   3.039  -3.040  1.00  0.00           O  
HETATM   56  O13 UNL     1      11.997   1.141  -1.018  1.00  0.00           O  
HETATM   57  C39 UNL     1      13.258   0.885  -1.552  1.00  0.00           C  
HETATM   58  C40 UNL     1      14.071   0.000  -0.595  1.00  0.00           C  
HETATM   59  O14 UNL     1      15.302  -0.201  -1.191  1.00  0.00           O  
HETATM   60  C41 UNL     1      16.238  -0.286  -0.164  1.00  0.00           C  
HETATM   61  N3  UNL     1      17.568  -0.048  -0.694  1.00  0.00           N  
HETATM   62  C42 UNL     1      17.976   0.944  -1.488  1.00  0.00           C  
HETATM   63  N4  UNL     1      19.287   0.782  -1.736  1.00  0.00           N  
HETATM   64  C43 UNL     1      19.728  -0.313  -1.103  1.00  0.00           C  
HETATM   65  C44 UNL     1      20.970  -0.906  -1.035  1.00  0.00           C  
HETATM   66  N5  UNL     1      22.116  -0.398  -1.696  1.00  0.00           N  
HETATM   67  N6  UNL     1      21.090  -2.022  -0.301  1.00  0.00           N  
HETATM   68  C45 UNL     1      20.024  -2.549   0.354  1.00  0.00           C  
HETATM   69  N7  UNL     1      18.818  -1.941   0.266  1.00  0.00           N  
HETATM   70  C46 UNL     1      18.633  -0.828  -0.449  1.00  0.00           C  
HETATM   71  C47 UNL     1      15.800   0.835   0.754  1.00  0.00           C  
HETATM   72  O15 UNL     1      16.298   0.653   2.045  1.00  0.00           O  
HETATM   73  C48 UNL     1      14.298   0.684   0.712  1.00  0.00           C  
HETATM   74  O16 UNL     1      13.933  -0.105   1.806  1.00  0.00           O  
HETATM   75  P3  UNL     1      12.818   0.683   2.798  1.00  0.00           P  
HETATM   76  O17 UNL     1      12.146   1.834   2.064  1.00  0.00           O  
HETATM   77  O18 UNL     1      11.668  -0.387   3.435  1.00  0.00           O  
HETATM   78  O19 UNL     1      13.666   1.350   4.100  1.00  0.00           O  
HETATM   79  H1  UNL     1      -5.704  -2.745  -0.173  1.00  0.00           H  
HETATM   80  H2  UNL     1      -4.075  -2.733   0.711  1.00  0.00           H  
HETATM   81  H3  UNL     1      -4.188  -2.338  -1.054  1.00  0.00           H  
HETATM   82  H4  UNL     1      -5.789  -0.486  -0.294  1.00  0.00           H  
HETATM   83  H5  UNL     1      -4.033  -1.084   2.172  1.00  0.00           H  
HETATM   84  H6  UNL     1      -4.935   0.409   1.993  1.00  0.00           H  
HETATM   85  H7  UNL     1      -5.991  -2.504   2.082  1.00  0.00           H  
HETATM   86  H8  UNL     1      -6.077  -1.323   3.477  1.00  0.00           H  
HETATM   87  H9  UNL     1      -8.162  -1.915   2.258  1.00  0.00           H  
HETATM   88  H10 UNL     1      -7.530  -1.142   0.819  1.00  0.00           H  
HETATM   89  H11 UNL     1      -7.832   0.328   3.475  1.00  0.00           H  
HETATM   90  H12 UNL     1      -6.759   1.228   0.870  1.00  0.00           H  
HETATM   91  H13 UNL     1      -6.664   1.952   2.488  1.00  0.00           H  
HETATM   92  H14 UNL     1      -8.049   2.260   1.458  1.00  0.00           H  
HETATM   93  H15 UNL     1      -9.925  -0.378   3.144  1.00  0.00           H  
HETATM   94  H16 UNL     1     -10.555   1.680   3.777  1.00  0.00           H  
HETATM   95  H17 UNL     1      -9.180   2.445   2.996  1.00  0.00           H  
HETATM   96  H18 UNL     1     -10.517   2.811   0.979  1.00  0.00           H  
HETATM   97  H19 UNL     1     -11.745   2.864   2.269  1.00  0.00           H  
HETATM   98  H20 UNL     1     -12.076   0.506   2.295  1.00  0.00           H  
HETATM   99  H21 UNL     1     -12.217   1.474  -0.627  1.00  0.00           H  
HETATM  100  H22 UNL     1     -13.773  -0.744   0.756  1.00  0.00           H  
HETATM  101  H23 UNL     1     -12.450  -2.493   0.233  1.00  0.00           H  
HETATM  102  H24 UNL     1     -11.483  -1.687  -1.002  1.00  0.00           H  
HETATM  103  H25 UNL     1     -10.188  -2.146   1.004  1.00  0.00           H  
HETATM  104  H26 UNL     1     -11.449  -1.493   2.062  1.00  0.00           H  
HETATM  105  H27 UNL     1     -10.199   1.493  -0.527  1.00  0.00           H  
HETATM  106  H28 UNL     1     -10.095  -0.206  -0.983  1.00  0.00           H  
HETATM  107  H29 UNL     1      -8.707   0.604  -0.270  1.00  0.00           H  
HETATM  108  H30 UNL     1     -12.305  -1.255  -2.812  1.00  0.00           H  
HETATM  109  H31 UNL     1     -11.969   0.411  -2.326  1.00  0.00           H  
HETATM  110  H32 UNL     1     -13.354   0.146  -3.386  1.00  0.00           H  
HETATM  111  H33 UNL     1     -15.366  -1.746  -0.798  1.00  0.00           H  
HETATM  112  H34 UNL     1     -13.882  -2.669  -1.409  1.00  0.00           H  
HETATM  113  H35 UNL     1     -14.259  -1.691  -3.663  1.00  0.00           H  
HETATM  114  H36 UNL     1     -15.630  -2.691  -3.133  1.00  0.00           H  
HETATM  115  H37 UNL     1     -15.681   0.048  -3.977  1.00  0.00           H  
HETATM  116  H38 UNL     1     -17.954  -0.403  -3.009  1.00  0.00           H  
HETATM  117  H39 UNL     1     -16.612   1.184  -2.161  1.00  0.00           H  
HETATM  118  H40 UNL     1     -16.730  -0.262  -1.133  1.00  0.00           H  
HETATM  119  H41 UNL     1     -14.361   1.492  -1.894  1.00  0.00           H  
HETATM  120  H42 UNL     1     -15.501   0.334   0.708  1.00  0.00           H  
HETATM  121  H43 UNL     1     -15.732   1.952   0.018  1.00  0.00           H  
HETATM  122  H44 UNL     1     -13.650   2.768   0.668  1.00  0.00           H  
HETATM  123  H45 UNL     1     -14.799   1.553   2.463  1.00  0.00           H  
HETATM  124  H46 UNL     1      -1.675   1.921  -1.579  1.00  0.00           H  
HETATM  125  H47 UNL     1      -1.910   3.402  -0.596  1.00  0.00           H  
HETATM  126  H48 UNL     1       0.080   2.362   0.228  1.00  0.00           H  
HETATM  127  H49 UNL     1      -1.240   2.270   1.415  1.00  0.00           H  
HETATM  128  H50 UNL     1      -0.898  -2.056   1.000  1.00  0.00           H  
HETATM  129  H51 UNL     1       1.694   1.195   0.042  1.00  0.00           H  
HETATM  130  H52 UNL     1       1.991  -0.460  -0.583  1.00  0.00           H  
HETATM  131  H53 UNL     1       2.025   0.187   2.410  1.00  0.00           H  
HETATM  132  H54 UNL     1       2.325  -1.380   1.554  1.00  0.00           H  
HETATM  133  H55 UNL     1       3.977  -2.570   1.705  1.00  0.00           H  
HETATM  134  H56 UNL     1       6.724  -0.787   1.453  1.00  0.00           H  
HETATM  135  H57 UNL     1       5.380   1.538   1.187  1.00  0.00           H  
HETATM  136  H58 UNL     1       7.172  -2.627  -1.292  1.00  0.00           H  
HETATM  137  H59 UNL     1       5.351  -2.582  -1.111  1.00  0.00           H  
HETATM  138  H60 UNL     1       6.457  -2.677   0.322  1.00  0.00           H  
HETATM  139  H61 UNL     1       4.864   0.710  -1.133  1.00  0.00           H  
HETATM  140  H62 UNL     1       4.851  -0.752  -2.164  1.00  0.00           H  
HETATM  141  H63 UNL     1       6.143   0.543  -2.353  1.00  0.00           H  
HETATM  142  H64 UNL     1       8.023   0.742  -0.849  1.00  0.00           H  
HETATM  143  H65 UNL     1       8.481  -0.814  -0.111  1.00  0.00           H  
HETATM  144  H66 UNL     1      10.455  -1.340  -0.532  1.00  0.00           H  
HETATM  145  H67 UNL     1      11.776   3.772  -3.506  1.00  0.00           H  
HETATM  146  H68 UNL     1      13.133   0.389  -2.529  1.00  0.00           H  
HETATM  147  H69 UNL     1      13.758   1.858  -1.720  1.00  0.00           H  
HETATM  148  H70 UNL     1      13.554  -0.959  -0.539  1.00  0.00           H  
HETATM  149  H71 UNL     1      16.186  -1.226   0.385  1.00  0.00           H  
HETATM  150  H72 UNL     1      17.300   1.724  -1.840  1.00  0.00           H  
HETATM  151  H73 UNL     1      22.331   0.617  -1.667  1.00  0.00           H  
HETATM  152  H74 UNL     1      22.759  -1.018  -2.219  1.00  0.00           H  
HETATM  153  H75 UNL     1      20.080  -3.437   0.949  1.00  0.00           H  
HETATM  154  H76 UNL     1      16.125   1.817   0.363  1.00  0.00           H  
HETATM  155  H77 UNL     1      16.512   1.545   2.416  1.00  0.00           H  
HETATM  156  H78 UNL     1      13.780   1.673   0.763  1.00  0.00           H  
HETATM  157  H79 UNL     1      12.076  -1.298   3.510  1.00  0.00           H  
HETATM  158  H80 UNL     1      12.989   1.664   4.762  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3   29   82
CONECT    3    4   83   84
CONECT    4    5   85   86
CONECT    5    6   87   88
CONECT    6    7    8   89
CONECT    7   90   91   92
CONECT    8    9   16   93
CONECT    9   10   94   95
CONECT   10   11   96   97
CONECT   11   12   16   98
CONECT   12   13   27   99
CONECT   13   14   18  100
CONECT   14   15  101  102
CONECT   15   16  103  104
CONECT   16   17
CONECT   17  105  106  107
CONECT   18   19   20   25
CONECT   19  108  109  110
CONECT   20   21  111  112
CONECT   21   22  113  114
CONECT   22   23   24  115
CONECT   23  116
CONECT   24   25  117  118
CONECT   25   26  119
CONECT   26   27  120  121
CONECT   27   28  122
CONECT   28  123
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33  124  125
CONECT   33   34  126  127
CONECT   34   35   35
CONECT   35   36   37
CONECT   36  128
CONECT   37   38  129  130
CONECT   38   39  131  132
CONECT   39   40   40
CONECT   40   41   42
CONECT   41  133
CONECT   42   43   44  134
CONECT   43  135
CONECT   44   45   46   47
CONECT   45  136  137  138
CONECT   46  139  140  141
CONECT   47   48  142  143
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  144
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  145
CONECT   56   57
CONECT   57   58  146  147
CONECT   58   59   73  148
CONECT   59   60
CONECT   60   61   71  149
CONECT   61   62   70
CONECT   62   63   63  150
CONECT   63   64
CONECT   64   65   65   70
CONECT   65   66   67
CONECT   66  151  152
CONECT   67   68   68
CONECT   68   69  153
CONECT   69   70   70
CONECT   71   72   73  154
CONECT   72  155
CONECT   73   74  156
CONECT   74   75
CONECT   75   76   76   77   78
CONECT   77  157
CONECT   78  158
END
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SMILES for HMDB0060306 ((25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA)

C[C@H](CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHI for HMDB0060306 ((25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA)

InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(25S)-3a,7a-Dihydroxy-5b-cholestanoyl-CoAGenerator
(25S)-3Α,7α-dihydroxy-5β-cholestanoyl-CoAGenerator
Chemical FormulaC48H80N7O19P3S
Average Molecular Weight1184.171
Monoisotopic Molecular Weight1183.444253639
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2S,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2S,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
C[C@H](CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Identifier
InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChI KeySBYLHTNKEWSLBA-WKKPLVHGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent2,3,4-saturated fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Steroidal glycoside
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 7-hydroxysteroid
  • Steroid
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Pyrimidine
  • Monosaccharide
  • N-acyl-amine
  • Phosphoric acid ester
  • Fatty amide
  • N-substituted imidazole
  • Imidolactam
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Azole
  • Tetrahydrofuran
  • Cyclic alcohol
  • Imidazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Sulfenyl compound
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Primary amine
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
Water Solubility0.15 g/LALOGPS
logP2.21ALOGPS
logP-1.2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area411.07 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity283.66 m³·mol⁻¹ChemAxon
Polarizability120.4 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
DeepCCS[M-2H]-319.92130932474
DeepCCS[M+Na]+293.84630932474
AllCCS[M+H]+320.732859911
AllCCS[M+H-H2O]+321.332859911
AllCCS[M+NH4]+320.232859911
AllCCS[M+Na]+320.032859911
AllCCS[M-H]-262.532859911
AllCCS[M+Na-2H]-267.932859911
AllCCS[M+HCOO]-273.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA 10V, Positive-QTOFsplash10-000i-0900331100-c6ece593ed81046adf8c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA 20V, Positive-QTOFsplash10-000i-0900623000-a534624bacbe1caabcd42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900320000-6741ff54be0024011b6e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA 10V, Negative-QTOFsplash10-00lr-2901222400-d45529166144d1e9752e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA 20V, Negative-QTOFsplash10-001i-3900111010-34bdb91af8f039ee67452017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-f66902e6607ed94099782017-10-06Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC17346
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50986117
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 References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Peroxisomal acyl-coenzyme A oxidase 2
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:
ACOX2
Uniprot ID:
Q99424
Molecular weight:
76826.14
Reactions
(25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA + Acceptor → 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA + Reduced acceptordetails
Enzyme Details
2. Alpha-methylacyl-CoA racemase
General function:
Involved in catalytic activity
Specific function:
Racemization of 2-methyl-branched fatty acid CoA esters. Responsible for the conversion of pristanoyl-CoA and C27-bile acyl-CoAs to their (S)-stereoisomers.
Gene Name:
AMACR
Uniprot ID:
Q9UHK6
Molecular weight:
43859.945
Reactions
(25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA → (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoAdetails