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Showing metabocard for 3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA (HMDB0002178)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:40 UTC
Update Date2022-03-07 02:49:13 UTC
HMDB IDHMDB0002178
Secondary Accession Numbers
  • HMDB02178
Metabolite Identification
Common Name3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA
Description3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA, also known as 3,7,12-trihydroxycoprostanoyl-CoA or thca-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. 3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1582752233
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002178 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

  Mrv0541 02231219242D          

 84 90  0  0  1  0            999 V2000
   23.2616  -15.3653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.1732   -4.5942    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.9630   -7.9007    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.8995   -8.8551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3194  -18.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0519  -21.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845  -21.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5563  -16.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8378  -12.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4461   -7.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7595   -5.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5442   -5.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7704   -7.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9650  -10.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8742  -11.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4595   -4.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5870   -3.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6431   -9.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8870   -5.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7929   -7.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1153   -8.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0002178 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

HMDB0002178
     RDKit          3D
3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA
159165  0  0  0  0  0  0  0  0999 V2000
   -4.0115    1.3680    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.5249   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    0.3137   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.2265   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    0.3198   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1272    1.0860   -0.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4850    2.4375   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5904    1.3204   -1.0682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0862    1.9921   -2.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5804    1.6281   -2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8466    1.0197   -0.9995 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0731    0.2093   -0.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.5704   -0.2232    0.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5029    0.8597    1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5388    0.2300   -0.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5367   -0.9423   -1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2307   -1.3132    0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8371   -2.7193    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5195   -1.2852    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2441    2.6970    2.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.9677    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    2.3224    1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    0.7493    2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.3968    3.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.2025    2.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -0.1324    2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -0.2586    3.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539   -0.3370    1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3882   -0.1715    0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   -1.7185    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -2.8312    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -0.7765    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329   -0.7902    0.0876 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3770   -2.2073   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0153    0.1977    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7051   -1.2068   -2.6804 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3666   -0.5358   -4.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286   -2.5935   -2.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3253   -1.6256   -2.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722   -0.5544   -2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256   -1.0082   -2.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4136    0.1000   -2.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -0.0113   -1.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3769    1.2391   -0.7564 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3992    2.0234   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9372    3.0950    0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2808    2.9936    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0002178 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

  Mrv0541 02231219242D          

 84 90  0  0  1  0            999 V2000
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   19.0339  -19.2639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.0758  -21.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8606  -19.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0053  -16.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0689  -15.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3252  -14.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3888  -13.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1961  -13.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4524  -12.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1708   -6.0232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   32.8339   -6.7763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.1613   -6.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5160  -11.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0266   -6.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3233  -11.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5795  -10.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6250   -6.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0828   -8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2362   -7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8359   -9.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7953  -10.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3638  -10.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0217   -7.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5848   -5.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1038  -20.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8936  -20.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1765  -19.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4666  -18.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8501  -22.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0002178

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(=O)SCCNC(=O)CCNC(=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

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

> <INCHI_KEY>
MNYDLIUNNOCPHG-TUTZYBGQSA-N

> <FORMULA>
C48H80N7O20P3S

> <MOLECULAR_WEIGHT>
1200.17

> <EXACT_MASS>
1199.439168261

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
118.87920680476444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-2.837247090633018

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
424.3199999999998

> <JCHEM_REFRACTIVITY>
284.1301

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trihydroxycoprostanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002178 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

HMDB0002178
     RDKit          3D
3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA
159165  0  0  0  0  0  0  0  0999 V2000
   -4.0115    1.3680    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.5249   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    0.3137   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.2265   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    0.3198   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1272    1.0860   -0.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4850    2.4375   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5904    1.3204   -1.0682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0862    1.9921   -2.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5804    1.6281   -2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8466    1.0197   -0.9995 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0731    0.2093   -0.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0737   -0.3959    0.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7831   -1.0793    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5704   -0.2232    0.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5029    0.8597    1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5388    0.2300   -0.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5367   -0.9423   -1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2307   -1.3132    0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8371   -2.7193    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5195   -1.2852    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9654   -1.2729    2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8144   -2.0414    1.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.1536   -1.8587    2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6894   -1.4639    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3784   -0.8603   -0.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.4309    0.6594   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2462    1.2055   -0.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8429    2.4112   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    1.1196   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.4308    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    2.7402   -0.7590 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    3.5612   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    3.8657    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    2.6970    2.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.9677    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    2.3224    1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    0.7493    2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.3968    3.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.2025    2.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -0.1324    2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -0.2586    3.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539   -0.3370    1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3882   -0.1715    0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   -1.7185    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -2.8312    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.8979    3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071   -1.7851    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -0.7765    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329   -0.7902    0.0876 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3770   -2.2073   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0153    0.1977    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4359   -0.1502   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7051   -1.2068   -2.6804 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3666   -0.5358   -4.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286   -2.5935   -2.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3253   -1.6256   -2.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722   -0.5544   -2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256   -1.0082   -2.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4136    0.1000   -2.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -0.0113   -1.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3769    1.2391   -0.7564 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3992    2.0234   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9372    3.0950    0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2808    2.9936    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3005    3.7874    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0788    4.9769    1.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5570    3.3871    0.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8212    2.2522   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8248    1.4838   -0.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5278    1.8314   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085   -1.1117   -0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6912   -1.7734    0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9909   -1.9432   -1.6309 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6816   -3.0691   -2.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9420   -4.5113   -1.6474 P   0  0  0  0  0  5  0  0  0  0  0  0
   14.4270   -5.6739   -2.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2643   -4.8522   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2365   -4.4001   -1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    2.4300    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192    1.0579    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    1.3915    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257   -0.5043    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -0.3376   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    1.2947   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -0.8479   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -1.2313   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079   -0.5287   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3994    0.9600   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274    0.5816    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348    3.1864   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    2.7395    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5301    2.4798   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8013    2.0882   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6153    1.6514   -3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9369    3.0773   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    2.5947   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8199    1.0011   -3.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8727    1.8239   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3049   -0.4867   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1815    0.4731    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8347   -1.3056    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6465   -2.0610    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3853    0.9233   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5621    1.4191   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1981    3.1860   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    4.4833   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5661    4.5331    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0159    2.3440    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8722    1.1143    4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    0.3058    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417    0.4549    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    0.4587   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6863   -0.9710    3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1348   -2.7530    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548   -1.6290   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    1.0984    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2020   -3.3121   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0487    0.1895   -3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    0.0070   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7949   -1.4142   -3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2569   -0.2790   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    1.8135   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1776    5.9307    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7971    4.9157    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8319    1.9406   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0497   -2.3235   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2040   -4.6778    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8551   -5.2988   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0002178 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      43.422 -28.682   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      61.923  -8.576   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      57.798 -14.748   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      55.812 -16.530   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      34.196 -33.649   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      35.564 -40.628   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      27.224 -40.660   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      43.972 -31.292   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      46.364 -23.973   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      62.433 -13.682   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      61.151  -9.908   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      64.483 -10.264   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      59.305 -14.430   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      50.335 -20.410   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      53.899 -22.385   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      60.591  -7.804   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      62.696  -7.243   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      55.334 -17.993   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      56.291 -15.066   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      63.256  -9.348   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      57.480 -13.241   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      58.115 -16.255   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      57.276 -17.008   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      54.349 -16.051   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      46.914 -26.583   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      50.885 -23.020   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      65.173 -13.543   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      67.010 -15.208   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      66.825 -11.273   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      69.433 -11.837   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      70.248 -14.377   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      35.530 -35.959   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.530 -37.499   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.196 -38.269   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.863 -37.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.461 -38.280   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.987 -35.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.196 -35.189   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.863 -35.959   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.449 -39.884   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.987 -37.969   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.221 -39.873   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.886 -36.729   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.838 -40.686   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.034 -37.411   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.530 -34.419   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.466 -34.026   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.008 -40.730   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.473 -36.740   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.574 -38.224   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.561 -39.895   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.972 -33.708   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.437 -32.880   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.451 -32.245   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.958 -31.927   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.436 -30.463   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.408 -29.317   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.943 -30.146   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.929 -28.364   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      45.407 -26.901   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      47.392 -25.119   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      48.899 -24.801   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      49.378 -23.338   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      61.919 -11.243   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      63.450 -11.407   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      61.290 -12.649   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      63.768 -12.914   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      51.363 -21.556   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      59.783 -12.967   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      52.870 -21.239   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      53.348 -19.775   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      66.500 -12.778   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      65.488 -15.041   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      67.641 -13.813   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      53.827 -18.311   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      51.885 -19.296   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      54.812 -20.253   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      69.107 -13.342   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      68.292 -10.802   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0      35.660 -38.724   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      35.268 -38.877   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      33.929 -36.883   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      38.204 -35.299   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      31.454 -41.116   0.000  0.00  0.00           H+0
CONECT    1   58   59                                                       
CONECT    2   11   16   17   20                                             
CONECT    3   13   19   21   22                                             
CONECT    4   18   19   23   24                                             
CONECT    5   38                                                            
CONECT    6   42                                                            
CONECT    7   51                                                            
CONECT    8   58                                                            
CONECT    9   61                                                            
CONECT   10   66   67                                                       
CONECT   11    2   64                                                       
CONECT   12   65                                                            
CONECT   13    3   69                                                       
CONECT   14   68                                                            
CONECT   15   70                                                            
CONECT   16    2                                                            
CONECT   17    2                                                            
CONECT   18    4   75                                                       
CONECT   19    3    4                                                       
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25   60   61                                                       
CONECT   26   63   68                                                       
CONECT   27   67   72   73                                                  
CONECT   28   73   74                                                       
CONECT   29   72   79                                                       
CONECT   30   78   79                                                       
CONECT   31   78                                                            
CONECT   32   33   37   38   46                                             
CONECT   33   32   34   41   80                                             
CONECT   34   33   35   42   81                                             
CONECT   35   34   36   39   82                                             
CONECT   36   35   40   45   49                                             
CONECT   37   32   43   47   83                                             
CONECT   38    5   32   39                                                  
CONECT   39   35   38                                                       
CONECT   40   36   44   48   84                                             
CONECT   41   33   43                                                       
CONECT   42    6   34   44                                                  
CONECT   43   37   41                                                       
CONECT   44   40   42                                                       
CONECT   45   36   50                                                       
CONECT   46   32                                                            
CONECT   47   37   52   53                                                  
CONECT   48   40   51                                                       
CONECT   49   36                                                            
CONECT   50   45   51                                                       
CONECT   51    7   48   50                                                  
CONECT   52   47   54                                                       
CONECT   53   47                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58    1    8   56                                                  
CONECT   59    1   60                                                       
CONECT   60   25   59                                                       
CONECT   61    9   25   62                                                  
CONECT   62   61   63                                                       
CONECT   63   26   62                                                       
CONECT   64   11   65   66                                                  
CONECT   65   12   64   67                                                  
CONECT   66   10   64   69                                                  
CONECT   67   10   27   65                                                  
CONECT   68   14   26   70                                                  
CONECT   69   13   66                                                       
CONECT   70   15   68   71                                                  
CONECT   71   70   75   76   77                                             
CONECT   72   27   29   74                                                  
CONECT   73   27   28                                                       
CONECT   74   28   72   78                                                  
CONECT   75   18   71                                                       
CONECT   76   71                                                            
CONECT   77   71                                                            
CONECT   78   30   31   74                                                  
CONECT   79   29   30                                                       
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   40                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  180    0
END
Download

3D PDB for HMDB0002178 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

COMPND    HMDB0002178
HETATM    1  C1  UNL     1      -4.011   1.368   0.914  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.350   0.525  -0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.831   0.314  -1.460  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.109  -0.227  -1.836  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.437   0.320  -1.949  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.127   1.086  -0.954  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.485   2.437  -0.724  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.590   1.320  -1.068  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.086   1.992  -2.287  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.580   1.628  -2.339  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.847   1.020  -1.000  1.00  0.00           C  
HETATM   12  C12 UNL     1     -12.073   0.209  -0.873  1.00  0.00           C  
HETATM   13  C13 UNL     1     -12.074  -0.396   0.514  1.00  0.00           C  
HETATM   14  C14 UNL     1     -10.783  -1.079   0.850  1.00  0.00           C  
HETATM   15  C15 UNL     1      -9.570  -0.223   0.646  1.00  0.00           C  
HETATM   16  O1  UNL     1      -9.503   0.860   1.502  1.00  0.00           O  
HETATM   17  C16 UNL     1      -9.539   0.230  -0.798  1.00  0.00           C  
HETATM   18  C17 UNL     1      -9.537  -0.942  -1.705  1.00  0.00           C  
HETATM   19  C18 UNL     1     -13.231  -1.313   0.773  1.00  0.00           C  
HETATM   20  C19 UNL     1     -12.837  -2.719   0.351  1.00  0.00           C  
HETATM   21  C20 UNL     1     -13.519  -1.285   2.244  1.00  0.00           C  
HETATM   22  C21 UNL     1     -14.965  -1.273   2.591  1.00  0.00           C  
HETATM   23  C22 UNL     1     -15.814  -2.041   1.635  1.00  0.00           C  
HETATM   24  O2  UNL     1     -17.154  -1.859   2.061  1.00  0.00           O  
HETATM   25  C23 UNL     1     -15.689  -1.464   0.273  1.00  0.00           C  
HETATM   26  C24 UNL     1     -14.378  -0.860  -0.079  1.00  0.00           C  
HETATM   27  C25 UNL     1     -14.431   0.659  -0.109  1.00  0.00           C  
HETATM   28  C26 UNL     1     -13.246   1.206  -0.869  1.00  0.00           C  
HETATM   29  O3  UNL     1     -12.843   2.411  -0.290  1.00  0.00           O  
HETATM   30  C27 UNL     1      -1.912   1.120  -0.145  1.00  0.00           C  
HETATM   31  O4  UNL     1      -1.020   0.431   0.239  1.00  0.00           O  
HETATM   32  S1  UNL     1      -1.708   2.740  -0.759  1.00  0.00           S  
HETATM   33  C28 UNL     1      -0.215   3.561  -0.238  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.276   3.866   1.260  1.00  0.00           C  
HETATM   35  N1  UNL     1      -0.244   2.697   2.094  1.00  0.00           N  
HETATM   36  C30 UNL     1       0.991   1.968   2.108  1.00  0.00           C  
HETATM   37  O5  UNL     1       1.995   2.322   1.451  1.00  0.00           O  
HETATM   38  C31 UNL     1       1.106   0.749   2.928  1.00  0.00           C  
HETATM   39  C32 UNL     1       2.480   0.397   3.348  1.00  0.00           C  
HETATM   40  N2  UNL     1       3.433   0.203   2.308  1.00  0.00           N  
HETATM   41  C33 UNL     1       4.792  -0.132   2.580  1.00  0.00           C  
HETATM   42  O6  UNL     1       5.094  -0.259   3.819  1.00  0.00           O  
HETATM   43  C34 UNL     1       5.854  -0.337   1.589  1.00  0.00           C  
HETATM   44  O7  UNL     1       5.388  -0.172   0.284  1.00  0.00           O  
HETATM   45  C35 UNL     1       6.461  -1.718   1.680  1.00  0.00           C  
HETATM   46  C36 UNL     1       5.512  -2.831   1.427  1.00  0.00           C  
HETATM   47  C37 UNL     1       7.146  -1.898   3.041  1.00  0.00           C  
HETATM   48  C38 UNL     1       7.607  -1.785   0.672  1.00  0.00           C  
HETATM   49  O8  UNL     1       8.494  -0.777   1.089  1.00  0.00           O  
HETATM   50  P1  UNL     1       9.833  -0.790   0.088  1.00  0.00           P  
HETATM   51  O9  UNL     1      10.377  -2.207  -0.006  1.00  0.00           O  
HETATM   52  O10 UNL     1      11.015   0.198   0.810  1.00  0.00           O  
HETATM   53  O11 UNL     1       9.436  -0.150  -1.402  1.00  0.00           O  
HETATM   54  P2  UNL     1       9.705  -1.207  -2.680  1.00  0.00           P  
HETATM   55  O12 UNL     1       9.367  -0.536  -4.006  1.00  0.00           O  
HETATM   56  O13 UNL     1       8.729  -2.593  -2.541  1.00  0.00           O  
HETATM   57  O14 UNL     1      11.325  -1.626  -2.747  1.00  0.00           O  
HETATM   58  C39 UNL     1      12.172  -0.554  -2.640  1.00  0.00           C  
HETATM   59  C40 UNL     1      13.626  -1.008  -2.706  1.00  0.00           C  
HETATM   60  O15 UNL     1      14.414   0.100  -2.585  1.00  0.00           O  
HETATM   61  C41 UNL     1      15.255  -0.011  -1.515  1.00  0.00           C  
HETATM   62  N3  UNL     1      15.377   1.239  -0.756  1.00  0.00           N  
HETATM   63  C42 UNL     1      14.399   2.023  -0.276  1.00  0.00           C  
HETATM   64  N4  UNL     1      14.937   3.095   0.373  1.00  0.00           N  
HETATM   65  C43 UNL     1      16.281   2.994   0.306  1.00  0.00           C  
HETATM   66  C44 UNL     1      17.300   3.787   0.785  1.00  0.00           C  
HETATM   67  N5  UNL     1      17.079   4.977   1.513  1.00  0.00           N  
HETATM   68  N6  UNL     1      18.557   3.387   0.537  1.00  0.00           N  
HETATM   69  C45 UNL     1      18.821   2.252  -0.154  1.00  0.00           C  
HETATM   70  N7  UNL     1      17.825   1.484  -0.617  1.00  0.00           N  
HETATM   71  C46 UNL     1      16.528   1.831  -0.401  1.00  0.00           C  
HETATM   72  C47 UNL     1      14.709  -1.112  -0.620  1.00  0.00           C  
HETATM   73  O16 UNL     1      15.691  -1.773   0.082  1.00  0.00           O  
HETATM   74  C48 UNL     1      13.991  -1.943  -1.631  1.00  0.00           C  
HETATM   75  O17 UNL     1      14.682  -3.069  -2.024  1.00  0.00           O  
HETATM   76  P3  UNL     1      13.942  -4.511  -1.647  1.00  0.00           P  
HETATM   77  O18 UNL     1      14.427  -5.674  -2.439  1.00  0.00           O  
HETATM   78  O19 UNL     1      14.264  -4.852  -0.003  1.00  0.00           O  
HETATM   79  O20 UNL     1      12.236  -4.400  -1.760  1.00  0.00           O  
HETATM   80  H1  UNL     1      -4.037   2.430   0.603  1.00  0.00           H  
HETATM   81  H2  UNL     1      -5.019   1.058   1.212  1.00  0.00           H  
HETATM   82  H3  UNL     1      -3.405   1.392   1.883  1.00  0.00           H  
HETATM   83  H4  UNL     1      -3.226  -0.504   0.378  1.00  0.00           H  
HETATM   84  H5  UNL     1      -2.976  -0.338  -1.949  1.00  0.00           H  
HETATM   85  H6  UNL     1      -3.653   1.295  -2.043  1.00  0.00           H  
HETATM   86  H7  UNL     1      -4.908  -0.848  -2.852  1.00  0.00           H  
HETATM   87  H8  UNL     1      -5.187  -1.231  -1.168  1.00  0.00           H  
HETATM   88  H9  UNL     1      -7.108  -0.529  -2.386  1.00  0.00           H  
HETATM   89  H10 UNL     1      -6.399   0.960  -2.952  1.00  0.00           H  
HETATM   90  H11 UNL     1      -7.027   0.582   0.086  1.00  0.00           H  
HETATM   91  H12 UNL     1      -7.135   3.186  -1.285  1.00  0.00           H  
HETATM   92  H13 UNL     1      -6.469   2.740   0.341  1.00  0.00           H  
HETATM   93  H14 UNL     1      -5.530   2.480  -1.245  1.00  0.00           H  
HETATM   94  H15 UNL     1      -8.801   2.088  -0.221  1.00  0.00           H  
HETATM   95  H16 UNL     1      -8.615   1.651  -3.230  1.00  0.00           H  
HETATM   96  H17 UNL     1      -8.937   3.077  -2.221  1.00  0.00           H  
HETATM   97  H18 UNL     1     -11.138   2.595  -2.384  1.00  0.00           H  
HETATM   98  H19 UNL     1     -10.820   1.001  -3.201  1.00  0.00           H  
HETATM   99  H20 UNL     1     -10.873   1.824  -0.234  1.00  0.00           H  
HETATM  100  H21 UNL     1     -12.305  -0.487  -1.680  1.00  0.00           H  
HETATM  101  H22 UNL     1     -12.181   0.473   1.223  1.00  0.00           H  
HETATM  102  H23 UNL     1     -10.835  -1.306   1.957  1.00  0.00           H  
HETATM  103  H24 UNL     1     -10.647  -2.061   0.365  1.00  0.00           H  
HETATM  104  H25 UNL     1      -8.679  -0.860   0.801  1.00  0.00           H  
HETATM  105  H26 UNL     1      -9.944   0.691   2.369  1.00  0.00           H  
HETATM  106  H27 UNL     1      -8.839  -1.742  -1.348  1.00  0.00           H  
HETATM  107  H28 UNL     1     -10.548  -1.445  -1.610  1.00  0.00           H  
HETATM  108  H29 UNL     1      -9.455  -0.695  -2.764  1.00  0.00           H  
HETATM  109  H30 UNL     1     -13.753  -3.351   0.262  1.00  0.00           H  
HETATM  110  H31 UNL     1     -12.180  -3.173   1.121  1.00  0.00           H  
HETATM  111  H32 UNL     1     -12.352  -2.724  -0.647  1.00  0.00           H  
HETATM  112  H33 UNL     1     -13.056  -2.186   2.700  1.00  0.00           H  
HETATM  113  H34 UNL     1     -13.030  -0.406   2.747  1.00  0.00           H  
HETATM  114  H35 UNL     1     -15.352  -0.248   2.690  1.00  0.00           H  
HETATM  115  H36 UNL     1     -15.070  -1.720   3.620  1.00  0.00           H  
HETATM  116  H37 UNL     1     -15.660  -3.138   1.692  1.00  0.00           H  
HETATM  117  H38 UNL     1     -17.762  -2.016   1.294  1.00  0.00           H  
HETATM  118  H39 UNL     1     -16.476  -0.661   0.158  1.00  0.00           H  
HETATM  119  H40 UNL     1     -16.004  -2.267  -0.453  1.00  0.00           H  
HETATM  120  H41 UNL     1     -14.143  -1.165  -1.130  1.00  0.00           H  
HETATM  121  H42 UNL     1     -14.521   1.105   0.902  1.00  0.00           H  
HETATM  122  H43 UNL     1     -15.385   0.923  -0.646  1.00  0.00           H  
HETATM  123  H44 UNL     1     -13.562   1.419  -1.915  1.00  0.00           H  
HETATM  124  H45 UNL     1     -13.198   3.186  -0.802  1.00  0.00           H  
HETATM  125  H46 UNL     1      -0.002   4.483  -0.780  1.00  0.00           H  
HETATM  126  H47 UNL     1       0.632   2.829  -0.371  1.00  0.00           H  
HETATM  127  H48 UNL     1       0.566   4.533   1.561  1.00  0.00           H  
HETATM  128  H49 UNL     1      -1.202   4.442   1.491  1.00  0.00           H  
HETATM  129  H50 UNL     1      -1.016   2.344   2.675  1.00  0.00           H  
HETATM  130  H51 UNL     1       0.442   0.814   3.822  1.00  0.00           H  
HETATM  131  H52 UNL     1       0.706  -0.107   2.316  1.00  0.00           H  
HETATM  132  H53 UNL     1       2.416  -0.573   3.924  1.00  0.00           H  
HETATM  133  H54 UNL     1       2.872   1.114   4.138  1.00  0.00           H  
HETATM  134  H55 UNL     1       3.149   0.306   1.315  1.00  0.00           H  
HETATM  135  H56 UNL     1       6.642   0.455   1.746  1.00  0.00           H  
HETATM  136  H57 UNL     1       5.950   0.459  -0.232  1.00  0.00           H  
HETATM  137  H58 UNL     1       5.441  -3.476   2.330  1.00  0.00           H  
HETATM  138  H59 UNL     1       5.843  -3.501   0.585  1.00  0.00           H  
HETATM  139  H60 UNL     1       4.484  -2.504   1.132  1.00  0.00           H  
HETATM  140  H61 UNL     1       7.686  -0.971   3.309  1.00  0.00           H  
HETATM  141  H62 UNL     1       7.929  -2.684   2.887  1.00  0.00           H  
HETATM  142  H63 UNL     1       6.456  -2.147   3.842  1.00  0.00           H  
HETATM  143  H64 UNL     1       8.135  -2.753   0.827  1.00  0.00           H  
HETATM  144  H65 UNL     1       7.255  -1.629  -0.349  1.00  0.00           H  
HETATM  145  H66 UNL     1      11.014   1.098   0.374  1.00  0.00           H  
HETATM  146  H67 UNL     1       9.202  -3.312  -2.057  1.00  0.00           H  
HETATM  147  H68 UNL     1      12.049   0.189  -3.457  1.00  0.00           H  
HETATM  148  H69 UNL     1      12.057   0.007  -1.695  1.00  0.00           H  
HETATM  149  H70 UNL     1      13.795  -1.414  -3.737  1.00  0.00           H  
HETATM  150  H71 UNL     1      16.257  -0.279  -1.914  1.00  0.00           H  
HETATM  151  H72 UNL     1      13.348   1.813  -0.400  1.00  0.00           H  
HETATM  152  H73 UNL     1      17.178   5.931   1.110  1.00  0.00           H  
HETATM  153  H74 UNL     1      16.797   4.916   2.528  1.00  0.00           H  
HETATM  154  H75 UNL     1      19.832   1.941  -0.349  1.00  0.00           H  
HETATM  155  H76 UNL     1      14.029  -0.656   0.128  1.00  0.00           H  
HETATM  156  H77 UNL     1      15.517  -1.818   1.054  1.00  0.00           H  
HETATM  157  H78 UNL     1      13.050  -2.324  -1.143  1.00  0.00           H  
HETATM  158  H79 UNL     1      15.204  -4.678   0.225  1.00  0.00           H  
HETATM  159  H80 UNL     1      11.855  -5.299  -1.881  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3   30   83
CONECT    3    4   84   85
CONECT    4    5   86   87
CONECT    5    6   88   89
CONECT    6    7    8   90
CONECT    7   91   92   93
CONECT    8    9   17   94
CONECT    9   10   95   96
CONECT   10   11   97   98
CONECT   11   12   17   99
CONECT   12   13   28  100
CONECT   13   14   19  101
CONECT   14   15  102  103
CONECT   15   16   17  104
CONECT   16  105
CONECT   17   18
CONECT   18  106  107  108
CONECT   19   20   21   26
CONECT   20  109  110  111
CONECT   21   22  112  113
CONECT   22   23  114  115
CONECT   23   24   25  116
CONECT   24  117
CONECT   25   26  118  119
CONECT   26   27  120
CONECT   27   28  121  122
CONECT   28   29  123
CONECT   29  124
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34  125  126
CONECT   34   35  127  128
CONECT   35   36  129
CONECT   36   37   37   38
CONECT   38   39  130  131
CONECT   39   40  132  133
CONECT   40   41  134
CONECT   41   42   42   43
CONECT   43   44   45  135
CONECT   44  136
CONECT   45   46   47   48
CONECT   46  137  138  139
CONECT   47  140  141  142
CONECT   48   49  143  144
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  145
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  146
CONECT   57   58
CONECT   58   59  147  148
CONECT   59   60   74  149
CONECT   60   61
CONECT   61   62   72  150
CONECT   62   63   71
CONECT   63   64   64  151
CONECT   64   65
CONECT   65   66   66   71
CONECT   66   67   68
CONECT   67  152  153
CONECT   68   69   69
CONECT   69   70  154
CONECT   70   71   71
CONECT   72   73   74  155
CONECT   73  156
CONECT   74   75  157
CONECT   75   76
CONECT   76   77   77   78   79
CONECT   78  158
CONECT   79  159
END
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SMILES for HMDB0002178 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(=O)SCCNC(=O)CCNC(=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
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INCHI for HMDB0002178 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC48H80N7O20P3S
Average Molecular Weight1200.17
Monoisotopic Molecular Weight1199.439168261
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Nametrihydroxycoprostanoyl-coa
CAS Registry Number57458-60-3
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(=O)SCCNC(=O)CCNC(=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
InChI Identifier
InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChI KeyMNYDLIUNNOCPHG-TUTZYBGQSA-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
  • Steroidal glycoside
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Trihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • 7-hydroxysteroid
  • 12-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Pyrimidine
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Imidolactam
  • Tetrahydrofuran
  • Imidazole
  • Cyclic alcohol
  • Azole
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Thiocarboxylic acid or derivatives
  • Polyol
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
  • Endoplasmic reticulum
  • Peroxisome
Biospecimen LocationsNot Available
Tissue Locations
  • Liver
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 IDFDB022888
KNApSAcK IDNot Available
Chemspider ID13085527
KEGG Compound IDC05448
BioCyc IDNot Available
BiGG ID44498
Wikipedia LinkNot Available
METLIN ID6529
PubChem Compound15942872
PDB IDNot Available
ChEBI ID15493
Food Biomarker OntologyNot Available
VMH IDTHCHOLOYLCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wanders RJ, Casteels M, Mannaerts GP, van Roermund CW, Schutgens RB, Kozich V, Zeman J, Hyanek J: Accumulation and impaired in vivo metabolism of di- and trihydroxycholestanoic acid in two patients. Clin Chim Acta. 1991 Oct 31;202(3):123-32. [PubMed:1839974 ]
  2. Gan-Schreier H, Okun JG, Kohlmueller D, Langhans CD, Peters V, Ten Brink HJ, Verhoeven NM, Jakobs C, Voelkl A, Hoffmann GF: Measurement of bile acid CoA esters by high-performance liquid chromatography-electrospray ionisation tandem mass spectrometry (HPLC-ESI-MS/MS). J Mass Spectrom. 2005 Jul;40(7):882-9. [PubMed:15892178 ]
  3. Pedersen JI, Veggan T, Bjorkhem I: Substrate stereospecificity in oxidation of (25S)-3 alpha, 7 alpha, 12 alpha-trihydroxy-5 beta-cholestanoyl-CoA by peroxisomal trihydroxy-5 beta-cholestanoyl-CoA oxidase. Biochem Biophys Res Commun. 1996 Jul 5;224(1):37-42. [PubMed:8694830 ]

Enzymes

Enzyme Details
1. Bile acyl-CoA synthetase
General function:
Involved in catalytic activity
Specific function:
Acyl-CoA synthetase involved in bile acid metabolism. Proposed to catalyze the first step in the conjugation of C24 bile acids (choloneates) to glycine and taurine before excretion into bile canaliculi by activating them to their CoA thioesters. Seems to activate secondary bile acids entering the liver from the enterohepatic circulation. In vitro, also activates 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestanate (THCA), the C27 precursor of cholic acid deriving from the de novo synthesis from cholesterol.
Gene Name:
SLC27A5
Uniprot ID:
Q9Y2P5
Molecular weight:
75384.375
Reactions
Adenosine triphosphate + Coprocholic acid + Coenzyme A → Adenosine monophosphate + Pyrophosphate + 3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoAdetails
Enzyme Details
2. Retinol dehydrogenase 13
General function:
Involved in oxidoreductase activity
Specific function:
Does not exhibit retinol dehydrogenase (RDH) activity in vitro
Gene Name:
RDH13
Uniprot ID:
Q8NBN7
Molecular weight:
35931.8
Enzyme Details
3. Isobutyryl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Has very high activity toward isobutyryl-CoA. Is an isobutyryl-CoA dehydrogenase that functions in valine catabolism. Plays a role in transcriptional coactivation within the ARC complex.
Gene Name:
ACAD8
Uniprot ID:
Q9UKU7
Molecular weight:
45069.39