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Showing metabocard for 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA (HMDB0006890)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-14 18:05:41 UTC
Update Date2022-03-07 02:49:34 UTC
HMDB IDHMDB0006890
Secondary Accession Numbers
  • HMDB06890
Metabolite Identification
Common Name3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA
Description3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487 , 16037564 , 12576301 , 11907135 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006890 (3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA)


  Mrv0541 02231220542D          

 81 87  0  0  0  0            999 V2000
   11.5396  -19.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006890 (3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA)

HMDB0006890
     RDKit          3D
3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA
160166  0  0  0  0  0  0  0  0999 V2000
   -8.2777    0.9234    3.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4283    0.1897    2.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    1.0613    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.7077    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    1.7254    1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    1.6682    3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2995    4.1470    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2975    1.1944   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8733    1.9548   -3.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3119    4.2003   -3.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006890 (3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA)


  Mrv0541 02231220542D          

 81 87  0  0  0  0            999 V2000
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    0.5126  -14.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9273  -13.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649  -14.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0867  -15.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192  -14.0394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8580  -15.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010  -15.4195    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674  -12.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344  -14.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142  -15.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047  -16.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089  -12.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674  -11.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089  -11.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304  -13.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318  -11.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304  -11.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495  -12.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495  -11.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304  -10.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352  -21.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2611  -17.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006890

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1

> <INCHI_KEY>
PXHZOQNODUPJKC-QVXJXFLKSA-N

> <FORMULA>
C48H80N7O21P3S

> <MOLECULAR_WEIGHT>
1216.169

> <EXACT_MASS>
1215.434082883

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
119.65860544220337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <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({3-hydroxy-3-[(2-{[2-({3-hydroxy-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-4.068058157633016

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
444.54999999999995

> <JCHEM_REFRACTIVITY>
285.6456000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-[(2-{[2-({3-hydroxy-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006890 (3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA)

HMDB0006890
     RDKit          3D
3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA
160166  0  0  0  0  0  0  0  0999 V2000
   -8.2777    0.9234    3.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4283    0.1897    2.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    1.0613    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.7077    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    1.7254    1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    1.6682    3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    3.0715    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    2.9819   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    4.1470    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    5.2147    2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    4.2484    1.6214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    2.7916    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    2.3987   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    1.1997   -0.6179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    1.1944   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.2100   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.0836   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.2422   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -0.9191   -1.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -2.0668   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -2.0482    0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -3.2723   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -3.1539   -1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -3.2306    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -4.4126    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448   -3.0577    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896   -2.0015   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -2.1416   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053   -0.8089   -1.9404 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4664   -1.2048   -2.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    0.2930   -2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998   -0.0520   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    1.6007   -0.8853 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1914    2.3389   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918    1.8548   -2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282    2.1604   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6202    1.2649    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9530    1.8368    0.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7003    0.8541    1.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9868    1.3832    1.4321 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9777    0.3690    1.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6448    0.0636    2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4843   -0.9638    2.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3583   -1.3317    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9657   -2.3102    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9384   -3.1690    1.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5899   -2.3937   -0.8238 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6605   -1.5584   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0663   -0.6097   -0.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4139   -0.4940    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2262    2.1917    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3698    3.5395    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    2.0772   -0.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5969    3.2217   -1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4466    2.8143   -2.8692 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.2949    1.8743   -3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733    1.9548   -3.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3119    4.2003   -3.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1045    0.2301    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3604   -0.5487    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4309   -1.4994   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061   -0.5684   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8928   -1.0240   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0771   -0.5330    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7001    0.8482    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5206    0.8860    1.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8415    2.0934    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5176   -0.2245    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7448   -1.3985    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2958   -0.6045   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2969    0.3229   -2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5364   -0.2651   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4443   -1.4459    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9061   -2.0376   -1.1356 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.9668   -1.3213   -1.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7638   -2.1888   -2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4742   -2.0126   -1.3338 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2945   -2.5451   -2.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0579   -2.4622   -1.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9935   -2.8703   -1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6036    0.8900    4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1718    0.3782    3.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3831    1.9896    3.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1492   -0.7674    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671    1.1318    3.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372    2.1360    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    0.5535    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -0.2549    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    1.3000    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700    0.7220    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    3.4275    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    1.9674   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996    3.3789   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    3.6915   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    1.9110    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    2.9828    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    2.2068   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    3.2669   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.3208   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.7940   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.3812   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8856    2.7020    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9850    2.0414    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5134    0.5865    3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8350   -3.3029    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7714   -3.6587    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4330   -1.7164   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0538    1.8226   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2446    4.1260   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9131    1.1532   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6163   -1.2474    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9007   -1.6846    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0096   -2.3379    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3786    0.3906   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0036    1.3480   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7521   -0.0453   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1347    0.5411   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2552    0.0899    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0547   -2.1974    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3741   -1.0449    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.7150   -1.3665   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8635   -1.4901   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5728   -2.6590   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1230   -2.0373   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4714   -3.6100   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2954   -3.1369   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0104   -2.3475   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006890 (3a,7a,12a,24-Tetrahydroxy-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  C   UNK     0      21.541 -37.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.854 -37.783   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.556 -35.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.876 -37.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.183 -37.046   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.847 -39.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.218 -34.738   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.876 -34.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.527 -33.922   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.891 -35.491   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.481 -37.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.190 -35.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.146 -40.075   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.527 -40.046   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      20.234 -33.199   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.459 -39.331   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.817 -37.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.475 -36.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.898 -32.448   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.562 -32.433   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.766 -40.103   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.117 -37.856   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.562 -33.214   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.095 -39.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.220 -32.448   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      29.402 -40.148   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.899 -33.214   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.220 -30.900   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.548 -32.448   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.899 -34.761   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      12.219 -33.214   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0      13.541 -30.893   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.862 -32.433   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.519 -33.214   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.161 -32.433   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.818 -33.214   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.468 -32.433   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.818 -34.783   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.110 -33.214   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.767 -32.433   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       1.409 -33.214   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.067 -32.433   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.409 -34.783   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.291 -33.214   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.067 -30.886   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.649 -32.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.305 -34.608   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.320 -31.608   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.985 -33.214   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0      -5.604 -33.243   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0      -5.620 -30.068   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.627 -35.089   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.182 -33.221   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0      -5.620 -26.768   0.000  0.00  0.00           P+0
HETATM   55  O   UNK     0      -3.130 -26.731   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.604 -25.184   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.182 -26.731   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.000 -25.732   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.453 -26.185   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.957 -27.674   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.731 -25.280   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.548 -27.674   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.162 -28.805   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.023 -26.207   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.468 -28.929   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0      -1.495 -28.783   0.000  0.00  0.00           P+0
HETATM   67  N   UNK     0       3.672 -23.498   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0      -1.371 -27.294   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -3.013 -28.827   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.502 -30.360   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       0.950 -23.498   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.672 -21.929   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.950 -21.929   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      -0.430 -24.301   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0       2.299 -21.126   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      -0.430 -21.148   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -1.772 -23.498   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      -1.772 -21.929   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      -0.430 -19.599   0.000  0.00  0.00           N+0
HETATM   80  H   UNK     0      25.452 -40.827   0.000  0.00  0.00           H+0
HETATM   81  O   UNK     0      22.887 -33.220   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12                                                  
CONECT    6    2   13   14                                                  
CONECT    7    3   15   10                                                  
CONECT    8    3   12   81                                                  
CONECT    9    3                                                            
CONECT   10    4    7                                                       
CONECT   11    5   16   17   18                                             
CONECT   12    5    8                                                       
CONECT   13    6   16                                                       
CONECT   14    6                                                            
CONECT   15    7   19   20                                                  
CONECT   16   11   21   13   80                                             
CONECT   17   11   22                                                       
CONECT   18   11                                                            
CONECT   19   15   23                                                       
CONECT   20   15                                                            
CONECT   21   16   24                                                       
CONECT   22   17   24                                                       
CONECT   23   19   25                                                       
CONECT   24   21   26   22                                                  
CONECT   25   23   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25   29   30                                                  
CONECT   28   25                                                            
CONECT   29   27   31   32                                                  
CONECT   30   27                                                            
CONECT   31   29   33                                                       
CONECT   32   29                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   39                                                       
CONECT   38   36                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   44   45                                                  
CONECT   43   41                                                            
CONECT   44   42   46   47   48                                             
CONECT   45   42                                                            
CONECT   46   44   49                                                       
CONECT   47   44                                                            
CONECT   48   44                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50   54                                                       
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54   51   55   56   57                                             
CONECT   55   54   58                                                       
CONECT   56   54                                                            
CONECT   57   54                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59   62   63                                                  
CONECT   61   59   64                                                       
CONECT   62   60   65   64                                                  
CONECT   63   60   66                                                       
CONECT   64   61   67   62                                                  
CONECT   65   62                                                            
CONECT   66   63   68   69   70                                             
CONECT   67   64   71   72                                                  
CONECT   68   66                                                            
CONECT   69   66                                                            
CONECT   70   66                                                            
CONECT   71   67   73   74                                                  
CONECT   72   67   75                                                       
CONECT   73   71   76   75                                                  
CONECT   74   71   77                                                       
CONECT   75   72   73                                                       
CONECT   76   73   78   79                                                  
CONECT   77   74   78                                                       
CONECT   78   76   77                                                       
CONECT   79   76                                                            
CONECT   80   16                                                            
CONECT   81    8                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  174    0
END
Download

3D PDB for HMDB0006890 (3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA)

COMPND    HMDB0006890
HETATM    1  C1  UNL     1      -8.278   0.923   3.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.428   0.190   2.534  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.184   1.061   2.520  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.067   0.708   1.651  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.920   1.725   1.850  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.563   1.668   3.180  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.233   3.071   1.307  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.504   2.982  -0.186  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.299   4.147   1.669  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.860   5.215   2.099  1.00  0.00           O  
HETATM   11  S1  UNL     1      -1.563   4.248   1.621  1.00  0.00           S  
HETATM   12  C9  UNL     1      -0.688   2.792   1.148  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.870   2.399  -0.280  1.00  0.00           C  
HETATM   14  N1  UNL     1      -0.111   1.200  -0.618  1.00  0.00           N  
HETATM   15  C11 UNL     1       1.298   1.194  -0.541  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.914   2.210  -0.197  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.012  -0.084  -0.892  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.491   0.242  -0.926  1.00  0.00           C  
HETATM   19  N2  UNL     1       4.290  -0.919  -1.237  1.00  0.00           N  
HETATM   20  C14 UNL     1       4.297  -2.067  -0.387  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.597  -2.048   0.644  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.106  -3.272  -0.688  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.694  -3.154  -1.954  1.00  0.00           O  
HETATM   24  C16 UNL     1       6.287  -3.231   0.290  1.00  0.00           C  
HETATM   25  C17 UNL     1       7.205  -4.413   0.101  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.845  -3.058   1.709  1.00  0.00           C  
HETATM   27  C19 UNL     1       7.090  -2.001  -0.112  1.00  0.00           C  
HETATM   28  O6  UNL     1       7.518  -2.142  -1.428  1.00  0.00           O  
HETATM   29  P1  UNL     1       8.405  -0.809  -1.940  1.00  0.00           P  
HETATM   30  O7  UNL     1       9.466  -1.205  -2.927  1.00  0.00           O  
HETATM   31  O8  UNL     1       7.325   0.293  -2.655  1.00  0.00           O  
HETATM   32  O9  UNL     1       9.100  -0.052  -0.621  1.00  0.00           O  
HETATM   33  P2  UNL     1       9.336   1.601  -0.885  1.00  0.00           P  
HETATM   34  O10 UNL     1       8.191   2.339  -0.226  1.00  0.00           O  
HETATM   35  O11 UNL     1       9.192   1.855  -2.570  1.00  0.00           O  
HETATM   36  O12 UNL     1      10.828   2.160  -0.417  1.00  0.00           O  
HETATM   37  C20 UNL     1      11.620   1.265   0.256  1.00  0.00           C  
HETATM   38  C21 UNL     1      12.953   1.837   0.649  1.00  0.00           C  
HETATM   39  O13 UNL     1      13.700   0.854   1.339  1.00  0.00           O  
HETATM   40  C22 UNL     1      14.987   1.383   1.432  1.00  0.00           C  
HETATM   41  N3  UNL     1      15.978   0.369   1.655  1.00  0.00           N  
HETATM   42  C23 UNL     1      16.645   0.064   2.772  1.00  0.00           C  
HETATM   43  N4  UNL     1      17.484  -0.964   2.537  1.00  0.00           N  
HETATM   44  C24 UNL     1      17.358  -1.332   1.238  1.00  0.00           C  
HETATM   45  C25 UNL     1      17.966  -2.310   0.464  1.00  0.00           C  
HETATM   46  N5  UNL     1      18.938  -3.169   1.045  1.00  0.00           N  
HETATM   47  N6  UNL     1      17.590  -2.394  -0.824  1.00  0.00           N  
HETATM   48  C26 UNL     1      16.661  -1.558  -1.337  1.00  0.00           C  
HETATM   49  N7  UNL     1      16.066  -0.610  -0.600  1.00  0.00           N  
HETATM   50  C27 UNL     1      16.414  -0.494   0.691  1.00  0.00           C  
HETATM   51  C28 UNL     1      15.226   2.192   0.202  1.00  0.00           C  
HETATM   52  O14 UNL     1      15.370   3.540   0.523  1.00  0.00           O  
HETATM   53  C29 UNL     1      13.877   2.077  -0.525  1.00  0.00           C  
HETATM   54  O15 UNL     1      13.597   3.222  -1.236  1.00  0.00           O  
HETATM   55  P3  UNL     1      13.447   2.814  -2.869  1.00  0.00           P  
HETATM   56  O16 UNL     1      12.295   1.874  -3.128  1.00  0.00           O  
HETATM   57  O17 UNL     1      14.873   1.955  -3.266  1.00  0.00           O  
HETATM   58  O18 UNL     1      13.312   4.200  -3.830  1.00  0.00           O  
HETATM   59  C30 UNL     1      -8.105   0.230   1.226  1.00  0.00           C  
HETATM   60  C31 UNL     1      -7.360  -0.549   0.190  1.00  0.00           C  
HETATM   61  C32 UNL     1      -8.431  -1.499  -0.440  1.00  0.00           C  
HETATM   62  C33 UNL     1      -9.606  -0.568  -0.339  1.00  0.00           C  
HETATM   63  C34 UNL     1     -10.893  -1.024  -0.842  1.00  0.00           C  
HETATM   64  C35 UNL     1     -12.077  -0.533   0.011  1.00  0.00           C  
HETATM   65  C36 UNL     1     -11.700   0.848   0.436  1.00  0.00           C  
HETATM   66  C37 UNL     1     -10.521   0.886   1.352  1.00  0.00           C  
HETATM   67  O19 UNL     1      -9.842   2.093   1.062  1.00  0.00           O  
HETATM   68  C38 UNL     1      -9.518  -0.225   1.143  1.00  0.00           C  
HETATM   69  C39 UNL     1      -9.745  -1.398   2.024  1.00  0.00           C  
HETATM   70  C40 UNL     1     -13.296  -0.605  -0.837  1.00  0.00           C  
HETATM   71  C41 UNL     1     -13.297   0.323  -2.021  1.00  0.00           C  
HETATM   72  C42 UNL     1     -14.536  -0.265  -0.017  1.00  0.00           C  
HETATM   73  C43 UNL     1     -15.444  -1.446   0.168  1.00  0.00           C  
HETATM   74  C44 UNL     1     -15.906  -2.038  -1.136  1.00  0.00           C  
HETATM   75  O20 UNL     1     -16.967  -1.321  -1.691  1.00  0.00           O  
HETATM   76  C45 UNL     1     -14.764  -2.189  -2.115  1.00  0.00           C  
HETATM   77  C46 UNL     1     -13.474  -2.013  -1.334  1.00  0.00           C  
HETATM   78  C47 UNL     1     -12.294  -2.545  -2.113  1.00  0.00           C  
HETATM   79  C48 UNL     1     -11.058  -2.462  -1.203  1.00  0.00           C  
HETATM   80  O21 UNL     1      -9.994  -2.870  -1.975  1.00  0.00           O  
HETATM   81  H1  UNL     1      -7.604   0.890   4.518  1.00  0.00           H  
HETATM   82  H2  UNL     1      -9.172   0.378   3.876  1.00  0.00           H  
HETATM   83  H3  UNL     1      -8.383   1.990   3.364  1.00  0.00           H  
HETATM   84  H4  UNL     1      -7.149  -0.767   2.963  1.00  0.00           H  
HETATM   85  H5  UNL     1      -5.767   1.132   3.581  1.00  0.00           H  
HETATM   86  H6  UNL     1      -6.537   2.136   2.361  1.00  0.00           H  
HETATM   87  H7  UNL     1      -5.220   0.553   0.591  1.00  0.00           H  
HETATM   88  H8  UNL     1      -4.612  -0.255   2.035  1.00  0.00           H  
HETATM   89  H9  UNL     1      -3.044   1.300   1.266  1.00  0.00           H  
HETATM   90  H10 UNL     1      -3.670   0.722   3.480  1.00  0.00           H  
HETATM   91  H11 UNL     1      -5.246   3.427   1.721  1.00  0.00           H  
HETATM   92  H12 UNL     1      -4.391   1.967  -0.594  1.00  0.00           H  
HETATM   93  H13 UNL     1      -5.500   3.379  -0.426  1.00  0.00           H  
HETATM   94  H14 UNL     1      -3.780   3.691  -0.655  1.00  0.00           H  
HETATM   95  H15 UNL     1      -0.879   1.911   1.848  1.00  0.00           H  
HETATM   96  H16 UNL     1       0.421   2.983   1.350  1.00  0.00           H  
HETATM   97  H17 UNL     1      -1.893   2.207  -0.577  1.00  0.00           H  
HETATM   98  H18 UNL     1      -0.517   3.267  -0.893  1.00  0.00           H  
HETATM   99  H19 UNL     1      -0.601   0.321  -0.923  1.00  0.00           H  
HETATM  100  H20 UNL     1       1.780  -0.794  -0.094  1.00  0.00           H  
HETATM  101  H21 UNL     1       1.647  -0.381  -1.875  1.00  0.00           H  
HETATM  102  H22 UNL     1       3.745   0.644   0.079  1.00  0.00           H  
HETATM  103  H23 UNL     1       3.648   0.999  -1.702  1.00  0.00           H  
HETATM  104  H24 UNL     1       4.870  -0.905  -2.102  1.00  0.00           H  
HETATM  105  H25 UNL     1       4.570  -4.224  -0.538  1.00  0.00           H  
HETATM  106  H26 UNL     1       5.556  -3.994  -2.488  1.00  0.00           H  
HETATM  107  H27 UNL     1       7.274  -4.628  -0.978  1.00  0.00           H  
HETATM  108  H28 UNL     1       6.859  -5.316   0.648  1.00  0.00           H  
HETATM  109  H29 UNL     1       8.231  -4.107   0.423  1.00  0.00           H  
HETATM  110  H30 UNL     1       5.537  -2.023   1.942  1.00  0.00           H  
HETATM  111  H31 UNL     1       6.745  -3.307   2.346  1.00  0.00           H  
HETATM  112  H32 UNL     1       5.091  -3.810   1.949  1.00  0.00           H  
HETATM  113  H33 UNL     1       6.558  -1.060   0.084  1.00  0.00           H  
HETATM  114  H34 UNL     1       8.016  -1.978   0.515  1.00  0.00           H  
HETATM  115  H35 UNL     1       7.142   0.067  -3.599  1.00  0.00           H  
HETATM  116  H36 UNL     1       9.009   2.827  -2.689  1.00  0.00           H  
HETATM  117  H37 UNL     1      11.827   0.419  -0.458  1.00  0.00           H  
HETATM  118  H38 UNL     1      11.103   0.918   1.152  1.00  0.00           H  
HETATM  119  H39 UNL     1      12.886   2.702   1.315  1.00  0.00           H  
HETATM  120  H40 UNL     1      14.985   2.041   2.350  1.00  0.00           H  
HETATM  121  H41 UNL     1      16.513   0.586   3.733  1.00  0.00           H  
HETATM  122  H42 UNL     1      19.835  -3.303   0.546  1.00  0.00           H  
HETATM  123  H43 UNL     1      18.771  -3.659   1.950  1.00  0.00           H  
HETATM  124  H44 UNL     1      16.433  -1.716  -2.390  1.00  0.00           H  
HETATM  125  H45 UNL     1      16.054   1.823  -0.434  1.00  0.00           H  
HETATM  126  H46 UNL     1      15.245   4.126  -0.270  1.00  0.00           H  
HETATM  127  H47 UNL     1      13.913   1.153  -1.142  1.00  0.00           H  
HETATM  128  H48 UNL     1      15.508   2.514  -3.770  1.00  0.00           H  
HETATM  129  H49 UNL     1      12.412   4.580  -3.647  1.00  0.00           H  
HETATM  130  H50 UNL     1      -8.092   1.346   0.912  1.00  0.00           H  
HETATM  131  H51 UNL     1      -6.616  -1.247   0.580  1.00  0.00           H  
HETATM  132  H52 UNL     1      -7.021   0.135  -0.617  1.00  0.00           H  
HETATM  133  H53 UNL     1      -8.112  -1.613  -1.489  1.00  0.00           H  
HETATM  134  H54 UNL     1      -8.509  -2.432   0.105  1.00  0.00           H  
HETATM  135  H55 UNL     1      -9.252   0.386  -0.844  1.00  0.00           H  
HETATM  136  H56 UNL     1     -11.074  -0.476  -1.824  1.00  0.00           H  
HETATM  137  H57 UNL     1     -12.231  -1.212   0.876  1.00  0.00           H  
HETATM  138  H58 UNL     1     -11.443   1.404  -0.515  1.00  0.00           H  
HETATM  139  H59 UNL     1     -12.549   1.417   0.877  1.00  0.00           H  
HETATM  140  H60 UNL     1     -10.899   0.975   2.375  1.00  0.00           H  
HETATM  141  H61 UNL     1     -10.328   2.875   1.390  1.00  0.00           H  
HETATM  142  H62 UNL     1     -10.605  -1.243   2.741  1.00  0.00           H  
HETATM  143  H63 UNL     1      -8.901  -1.685   2.678  1.00  0.00           H  
HETATM  144  H64 UNL     1     -10.010  -2.338   1.481  1.00  0.00           H  
HETATM  145  H65 UNL     1     -14.379   0.391  -2.347  1.00  0.00           H  
HETATM  146  H66 UNL     1     -13.004   1.348  -1.811  1.00  0.00           H  
HETATM  147  H67 UNL     1     -12.752  -0.045  -2.890  1.00  0.00           H  
HETATM  148  H68 UNL     1     -15.135   0.541  -0.480  1.00  0.00           H  
HETATM  149  H69 UNL     1     -14.255   0.090   1.001  1.00  0.00           H  
HETATM  150  H70 UNL     1     -15.055  -2.197   0.884  1.00  0.00           H  
HETATM  151  H71 UNL     1     -16.374  -1.045   0.662  1.00  0.00           H  
HETATM  152  H72 UNL     1     -16.295  -3.057  -0.924  1.00  0.00           H  
HETATM  153  H73 UNL     1     -17.715  -1.366  -1.066  1.00  0.00           H  
HETATM  154  H74 UNL     1     -14.726  -3.208  -2.553  1.00  0.00           H  
HETATM  155  H75 UNL     1     -14.864  -1.490  -2.946  1.00  0.00           H  
HETATM  156  H76 UNL     1     -13.573  -2.659  -0.434  1.00  0.00           H  
HETATM  157  H77 UNL     1     -12.123  -2.037  -3.066  1.00  0.00           H  
HETATM  158  H78 UNL     1     -12.471  -3.610  -2.300  1.00  0.00           H  
HETATM  159  H79 UNL     1     -11.295  -3.137  -0.364  1.00  0.00           H  
HETATM  160  H80 UNL     1     -10.010  -2.347  -2.814  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3   59   84
CONECT    3    4   85   86
CONECT    4    5   87   88
CONECT    5    6    7   89
CONECT    6   90
CONECT    7    8    9   91
CONECT    8   92   93   94
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   95   96
CONECT   13   14   97   98
CONECT   14   15   99
CONECT   15   16   16   17
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20  104
CONECT   20   21   21   22
CONECT   22   23   24  105
CONECT   23  106
CONECT   24   25   26   27
CONECT   25  107  108  109
CONECT   26  110  111  112
CONECT   27   28  113  114
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  115
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  116
CONECT   36   37
CONECT   37   38  117  118
CONECT   38   39   53  119
CONECT   39   40
CONECT   40   41   51  120
CONECT   41   42   50
CONECT   42   43   43  121
CONECT   43   44
CONECT   44   45   45   50
CONECT   45   46   47
CONECT   46  122  123
CONECT   47   48   48
CONECT   48   49  124
CONECT   49   50   50
CONECT   51   52   53  125
CONECT   52  126
CONECT   53   54  127
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  128
CONECT   58  129
CONECT   59   60   68  130
CONECT   60   61  131  132
CONECT   61   62  133  134
CONECT   62   63   68  135
CONECT   63   64   79  136
CONECT   64   65   70  137
CONECT   65   66  138  139
CONECT   66   67   68  140
CONECT   67  141
CONECT   68   69
CONECT   69  142  143  144
CONECT   70   71   72   77
CONECT   71  145  146  147
CONECT   72   73  148  149
CONECT   73   74  150  151
CONECT   74   75   76  152
CONECT   75  153
CONECT   76   77  154  155
CONECT   77   78  156
CONECT   78   79  157  158
CONECT   79   80  159
CONECT   80  160
END
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SMILES for HMDB0006890 (3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA)

[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(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=C1N=CN=C2N
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INCHI for HMDB0006890 (3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA)

InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(24R,25R)-3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestanoyl-CoAHMDB
(24R,25R)-3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestanoyl-coenzyme AHMDB
3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-coenzyme AHMDB
3a,7a,12a,24Z-Tetrahydroxy-5b-cholestanoyl-CoAHMDB
3a,7a,12a,24Z-Tetrahydroxy-5b-cholestanoyl-coenzyme AHMDB
3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoAHMDB
3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-coenzyme AHMDB
3alpha,7alpha,12alpha,24Zeta-Tetrahydroxy-5beta-cholestanoyl-CoAHMDB
3alpha,7alpha,12alpha,24Zeta-Tetrahydroxy-5beta-cholestanoyl-coenzyme AHMDB
Chemical FormulaC48H80N7O21P3S
Average Molecular Weight1216.169
Monoisotopic Molecular Weight1215.434082883
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-3-[(2-{[2-({3-hydroxy-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-[(2-{[2-({3-hydroxy-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(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=C1N=CN=C2N
InChI Identifier
InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1
InChI KeyPXHZOQNODUPJKC-QVXJXFLKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-hydroxyacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Tetrahydroxy bile acid, alcohol, or derivatives
  • Steroidal glycoside
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • 24-hydroxysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • 3-alpha-hydroxysteroid
  • 12-hydroxysteroid
  • 3-hydroxysteroid
  • 7-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Fatty amide
  • Alkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • Azole
  • Cyclic alcohol
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Carboxamide group
  • Amino acid or derivatives
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Azacycle
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organopnictogen compound
  • Amine
  • Primary amine
  • Organic nitrogen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP0.65ALOGPS
logP-4.1ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area444.55 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity285.65 m³·mol⁻¹ChemAxon
Polarizability119.66 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]-339.86530932474
DeepCCS[M+Na]+314.24930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 10V, Positive-QTOFsplash10-0019-0900021100-db98da7d8ab78149b7742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 20V, Positive-QTOFsplash10-000i-0900033200-4e40e95020ecbab364eb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 40V, Positive-QTOFsplash10-000i-0900010100-bc331afee717427603b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 10V, Negative-QTOFsplash10-00o1-2920542410-30866330296bf943ea512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 20V, Negative-QTOFsplash10-003r-3900221010-7ada8638d3c58ca47b752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-d436b0895a28f04af0aa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 10V, Negative-QTOFsplash10-03di-0190000000-e32a88ac11b923b100fb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 20V, Negative-QTOFsplash10-03fs-2960602200-504b9e1a2c922b031ef62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 40V, Negative-QTOFsplash10-05r9-6424903800-5b0b1a85c5b0f282ef2a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 10V, Positive-QTOFsplash10-014j-0891000000-63c467835708cde6d37f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 20V, Positive-QTOFsplash10-001s-0920000112-3138fb4e2d1a852f31b52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA 40V, Positive-QTOFsplash10-0a4i-0100011900-14a814e67cbe3b021d5c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
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 IDFDB024137
KNApSAcK IDNot Available
Chemspider ID389556
KEGG Compound IDC05450
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440677
PDB IDNot Available
ChEBI ID27458
Food Biomarker OntologyNot Available
VMH IDHC01459
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. St-Pierre MV, Kullak-Ublick GA, Hagenbuch B, Meier PJ: Transport of bile acids in hepatic and non-hepatic tissues. J Exp Biol. 2001 May;204(Pt 10):1673-86. [PubMed:11316487 ]
  2. Claudel T, Staels B, Kuipers F: The Farnesoid X receptor: a molecular link between bile acid and lipid and glucose metabolism. Arterioscler Thromb Vasc Biol. 2005 Oct;25(10):2020-30. Epub 2005 Jul 21. [PubMed:16037564 ]
  3. Chiang JY: Bile acid regulation of hepatic physiology: III. Bile acids and nuclear receptors. Am J Physiol Gastrointest Liver Physiol. 2003 Mar;284(3):G349-56. [PubMed:12576301 ]
  4. Davis RA, Miyake JH, Hui TY, Spann NJ: Regulation of cholesterol-7alpha-hydroxylase: BAREly missing a SHP. J Lipid Res. 2002 Apr;43(4):533-43. [PubMed:11907135 ]

Enzymes

Enzyme Details
1. Peroxisomal multifunctional enzyme type 2
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:
HSD17B4
Uniprot ID:
P51659
Molecular weight:
79685.715
Reactions
3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA + NAD → 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA + NADH + Hydrogen Iondetails
3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA → 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA + Waterdetails
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