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Showing metabocard for 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA (HMDB0006891)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-14 18:08:34 UTC
Update Date2022-03-07 02:49:34 UTC
HMDB IDHMDB0006891
Secondary Accession Numbers
  • HMDB06891
Metabolite Identification
Common Name3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA
Description3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-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
Data?1582752413
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006891 (3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA)


  Mrv0541 02231220552D          

 83 89  0  0  0  0            999 V2000
    7.4367   -3.2924    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 HMDB0006891 (3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA)

HMDB0006891
     RDKit          3D
3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA
158164  0  0  0  0  0  0  0  0999 V2000
   -6.3719   -4.0850   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615   -4.6303   -1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006891 (3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA)


  Mrv0541 02231220552D          

 83 89  0  0  0  0            999 V2000
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   -4.5429    2.9157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.7066    1.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    2.9102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9430    1.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966    1.5343    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    4.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257    2.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    0.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    5.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    5.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    3.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    5.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7440    4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    5.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7269   -3.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -3.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290   -4.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006891

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(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]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)C[C@]2([H])C[C@H](O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H78N7O21P3S/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/h22-30,32-34,36,38-40,44,56,58-59,61-62H,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-,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1

> <INCHI_KEY>
AWLXQJGPNLCTLM-XFQWJXLTSA-N

> <FORMULA>
C48H78N7O21P3S

> <MOLECULAR_WEIGHT>
1214.154

> <EXACT_MASS>
1213.418432819

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
119.51266740297947

> <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({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,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>
0.82

> <JCHEM_LOGP>
-3.504530452737505

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045171466729

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479626233913

> <JCHEM_PKA_STRONGEST_BASIC>
4.946045739396877

> <JCHEM_POLAR_SURFACE_AREA>
441.38999999999993

> <JCHEM_REFRACTIVITY>
284.8233000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,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]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006891 (3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA)

HMDB0006891
     RDKit          3D
3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA
158164  0  0  0  0  0  0  0  0999 V2000
   -6.3719   -4.0850   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615   -4.6303   -1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -5.1529   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -4.7568   -0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -6.1478   -2.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -6.5911   -3.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -5.8111   -3.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -6.7990   -3.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -4.5054   -3.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -3.3552   -3.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -2.1760   -4.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.7774   -4.8925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3808   -1.8565   -5.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.5976   -4.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106   -2.1722   -3.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -3.6049   -3.2331 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0854   -4.4557   -3.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -3.9800   -4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -4.9124   -5.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -0.2686   -4.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.3226   -5.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    0.3364   -3.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    1.8097   -3.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    2.6556   -4.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8849    3.2271   -4.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.9724   -5.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    0.8135   -5.3277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6431    0.2910   -6.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.6282   -5.9085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2653   -1.0589   -6.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -3.6649   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -2.6797   -0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -3.8762    1.0871 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733   -2.5219    2.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -2.6127    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634   -2.5677    3.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.4755    2.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -0.5246    2.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -1.3965    2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -0.2087    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -0.1517    1.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -1.1804    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.1999    0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -1.2386    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -2.4899    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -1.0014    2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717   -1.1635    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.4666    2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -1.9096    3.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.8030    3.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -2.7755    5.1093 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7562   -4.0335    4.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -3.2518    5.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -1.8923    6.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -1.0891    7.3509 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7462   -1.5104    7.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.5336    8.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    0.5735    7.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    0.9200    7.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    2.4143    6.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2732    2.8234    5.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    4.1507    5.5629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0072    4.6403    4.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    5.3291    3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    5.6028    2.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    5.0834    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    5.0763    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096    5.7089    0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    4.4500    1.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    3.8736    2.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    3.8944    3.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    4.4893    3.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    4.0839    5.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0521    5.1592    6.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    2.7537    6.6530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4945    2.8984    7.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    1.9528    7.7688 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1359    1.5218    6.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    0.5967    8.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908    2.9165    8.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -4.9199   -3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2533   -3.4426   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -3.4609   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211   -5.5206   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -7.0428   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -5.8687   -3.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -7.5137   -3.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -7.2146   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -5.7935   -4.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -7.6604   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -6.3675   -3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -7.2524   -4.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -4.5786   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -2.9704   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -3.5269   -3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.7053   -4.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.3364   -3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -3.2417   -5.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -2.3078   -6.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8107   -1.5523   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8428   -4.2669   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -5.6206   -4.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -4.2213   -5.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -5.3297   -5.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    0.3703   -5.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -0.2787   -6.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.3593   -5.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -0.1135   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    0.2473   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    2.1734   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    1.9507   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    3.5377   -4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    4.1212   -3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.6329   -6.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    1.7279   -6.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    1.1938   -4.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.1518   -6.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -0.2040   -7.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.0671   -5.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -0.6421   -6.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793   -2.6470    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -1.5300    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178   -3.6048    3.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059   -1.8359    4.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -3.3586    3.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -1.2385    3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -2.3647    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -0.2756    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.6904    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    0.7144    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -0.4920    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -3.2103    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -2.1788    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.3892    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -0.9684    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    1.0576    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    0.7867    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.5931    3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -2.9548    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.6597    4.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -3.9925    5.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.2941    8.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.6327    8.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    0.4028    6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    2.9668    7.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    4.7895    6.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    5.6372    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    6.7420   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    5.1418   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    3.3686    2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    4.0619    4.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    5.6152    7.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.0094    6.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -0.2403    8.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    2.4060    8.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 80158  1  0
M  END
Download

PDB for HMDB0006891 (3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-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      13.882  -6.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.567  -5.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.197  -5.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.861  -7.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.577  -3.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.917  -5.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.511  -6.177   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.207  -3.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.166  -8.429   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.781  -8.714   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.262  -3.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.892  -3.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.567  -2.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.927  -3.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.491  -7.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.826  -5.422   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.501  -4.648   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.283  -1.580   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.962  -2.028   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.795  -8.449   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.121  -6.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.937  -0.795   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.608  -0.795   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.100  -7.715   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.602  -1.580   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.160  -8.765   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.267  -0.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.932  -1.580   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.267   0.744   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.597  -0.785   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.932  -3.119   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0       3.251  -1.559   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0       4.576   0.683   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.906  -0.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.550  -1.559   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -0.805  -0.775   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.151  -1.559   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.486  -0.775   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.151  -3.119   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.841  -1.559   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -6.187  -0.785   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -7.542  -1.559   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.877  -0.785   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.542  -3.119   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.243  -1.559   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.877   0.775   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.578  -0.785   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.253  -2.956   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.263   0.051   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.924  -1.559   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0     -14.544  -1.590   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0     -14.544   1.580   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -14.565  -3.435   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -16.104  -1.580   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0     -14.544   4.872   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0     -12.068   4.902   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -14.544   6.441   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -16.124   4.892   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -9.937   5.912   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.480   5.443   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.990   3.965   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.226   6.360   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -6.401   3.965   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.786   2.854   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -5.922   5.432   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.494   2.711   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0     -10.447   2.864   0.000  0.00  0.00           P+0
HETATM   68  N   UNK     0      -5.279   8.123   0.000  0.00  0.00           N+0
HETATM   69  O   UNK     0     -10.315   4.352   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -11.976   2.823   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -10.457   1.284   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -8.001   8.123   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.279   9.703   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -8.001   9.703   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      -9.367   7.349   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      -6.635  10.508   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      -9.367  10.488   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -10.722   8.123   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0     -10.722   9.703   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0      -9.377  12.037   0.000  0.00  0.00           N+0
HETATM   81  H   UNK     0      12.557  -7.023   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.186  -6.910   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      16.481  -9.183   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6   81                                             
CONECT    3    1    7    8   82                                             
CONECT    4    1    9   10                                                  
CONECT    5    2   11   12   13                                             
CONECT    6    2   14                                                       
CONECT    7    3   15   16   17                                             
CONECT    8    3   12                                                       
CONECT    9    4   15                                                       
CONECT   10    4                                                            
CONECT   11    5   18   14                                                  
CONECT   12    5   19    8                                                  
CONECT   13    5                                                            
CONECT   14    6   11                                                       
CONECT   15    7   20    9   83                                             
CONECT   16    7   21                                                       
CONECT   17    7                                                            
CONECT   18   11   22   23                                                  
CONECT   19   12                                                            
CONECT   20   15   24                                                       
CONECT   21   16   24                                                       
CONECT   22   18   25                                                       
CONECT   23   18                                                            
CONECT   24   20   26   21                                                  
CONECT   25   22   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   30   31                                                  
CONECT   29   27                                                            
CONECT   30   28   32   33                                                  
CONECT   31   28                                                            
CONECT   32   30   34                                                       
CONECT   33   30                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   45   46                                                  
CONECT   44   42                                                            
CONECT   45   43   47   48   49                                             
CONECT   46   43                                                            
CONECT   47   45   50                                                       
CONECT   48   45                                                            
CONECT   49   45                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51   55                                                       
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   52   56   57   58                                             
CONECT   56   55   59                                                       
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   56   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60   63   64                                                  
CONECT   62   60   65                                                       
CONECT   63   61   66   65                                                  
CONECT   64   61   67                                                       
CONECT   65   62   68   63                                                  
CONECT   66   63                                                            
CONECT   67   64   69   70   71                                             
CONECT   68   65   72   73                                                  
CONECT   69   67                                                            
CONECT   70   67                                                            
CONECT   71   67                                                            
CONECT   72   68   74   75                                                  
CONECT   73   68   76                                                       
CONECT   74   72   77   76                                                  
CONECT   75   72   78                                                       
CONECT   76   73   74                                                       
CONECT   77   74   79   80                                                  
CONECT   78   75   79                                                       
CONECT   79   77   78                                                       
CONECT   80   77                                                            
CONECT   81    2                                                            
CONECT   82    3                                                            
CONECT   83   15                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  178    0
END
Download

3D PDB for HMDB0006891 (3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA)

COMPND    HMDB0006891
HETATM    1  C1  UNL     1      -6.372  -4.085  -2.925  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.862  -4.630  -1.612  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.466  -5.153  -1.699  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.643  -4.757  -0.940  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.210  -6.148  -2.736  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.848  -6.591  -3.030  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.817  -5.811  -3.675  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.572  -6.799  -3.671  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.285  -4.505  -3.343  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.230  -3.355  -3.293  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.663  -2.176  -4.036  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.642  -2.777  -4.893  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.381  -1.857  -5.456  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.579  -1.598  -4.619  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.411  -2.172  -3.198  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.009  -3.605  -3.233  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.085  -4.456  -3.500  1.00  0.00           O  
HETATM   18  C16 UNL     1      -0.121  -3.980  -4.141  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.446  -4.912  -5.199  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.197  -0.269  -4.655  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.467  -0.323  -5.533  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.647   0.336  -3.357  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.346   1.810  -3.221  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.615   2.656  -4.397  1.00  0.00           C  
HETATM   25  O3  UNL     1       3.885   3.227  -4.425  1.00  0.00           O  
HETATM   26  C23 UNL     1       2.251   1.972  -5.700  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.378   0.814  -5.328  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.643   0.291  -6.534  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.389  -0.628  -5.909  1.00  0.00           C  
HETATM   30  O4  UNL     1      -1.265  -1.059  -6.898  1.00  0.00           O  
HETATM   31  C27 UNL     1      -6.069  -3.665  -0.533  1.00  0.00           C  
HETATM   32  O5  UNL     1      -6.743  -2.680  -0.756  1.00  0.00           O  
HETATM   33  S1  UNL     1      -5.379  -3.876   1.087  1.00  0.00           S  
HETATM   34  C28 UNL     1      -5.873  -2.522   2.171  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.205  -2.613   3.528  1.00  0.00           C  
HETATM   36  N1  UNL     1      -3.763  -2.568   3.407  1.00  0.00           N  
HETATM   37  C30 UNL     1      -3.098  -1.475   2.805  1.00  0.00           C  
HETATM   38  O6  UNL     1      -3.768  -0.525   2.365  1.00  0.00           O  
HETATM   39  C31 UNL     1      -1.612  -1.397   2.664  1.00  0.00           C  
HETATM   40  C32 UNL     1      -1.217  -0.209   1.830  1.00  0.00           C  
HETATM   41  N2  UNL     1       0.230  -0.152   1.704  1.00  0.00           N  
HETATM   42  C33 UNL     1       0.995  -1.180   1.135  1.00  0.00           C  
HETATM   43  O7  UNL     1       0.329  -2.200   0.721  1.00  0.00           O  
HETATM   44  C34 UNL     1       2.440  -1.239   0.956  1.00  0.00           C  
HETATM   45  O8  UNL     1       2.811  -2.490   0.410  1.00  0.00           O  
HETATM   46  C35 UNL     1       3.304  -1.001   2.139  1.00  0.00           C  
HETATM   47  C36 UNL     1       4.772  -1.164   1.696  1.00  0.00           C  
HETATM   48  C37 UNL     1       3.218   0.467   2.571  1.00  0.00           C  
HETATM   49  C38 UNL     1       3.074  -1.910   3.307  1.00  0.00           C  
HETATM   50  O9  UNL     1       1.769  -1.803   3.791  1.00  0.00           O  
HETATM   51  P1  UNL     1       1.457  -2.776   5.109  1.00  0.00           P  
HETATM   52  O10 UNL     1       0.756  -4.033   4.638  1.00  0.00           O  
HETATM   53  O11 UNL     1       2.864  -3.252   5.907  1.00  0.00           O  
HETATM   54  O12 UNL     1       0.442  -1.892   6.158  1.00  0.00           O  
HETATM   55  P2  UNL     1       1.310  -1.089   7.351  1.00  0.00           P  
HETATM   56  O13 UNL     1       2.746  -1.510   7.258  1.00  0.00           O  
HETATM   57  O14 UNL     1       0.647  -1.534   8.856  1.00  0.00           O  
HETATM   58  O15 UNL     1       1.137   0.573   7.111  1.00  0.00           O  
HETATM   59  C39 UNL     1      -0.202   0.920   7.074  1.00  0.00           C  
HETATM   60  C40 UNL     1      -0.319   2.414   6.867  1.00  0.00           C  
HETATM   61  O16 UNL     1       0.273   2.823   5.678  1.00  0.00           O  
HETATM   62  C41 UNL     1      -0.188   4.151   5.563  1.00  0.00           C  
HETATM   63  N3  UNL     1      -0.007   4.640   4.212  1.00  0.00           N  
HETATM   64  C42 UNL     1      -0.885   5.329   3.469  1.00  0.00           C  
HETATM   65  N4  UNL     1      -0.354   5.603   2.275  1.00  0.00           N  
HETATM   66  C43 UNL     1       0.896   5.083   2.235  1.00  0.00           C  
HETATM   67  C44 UNL     1       1.878   5.076   1.253  1.00  0.00           C  
HETATM   68  N5  UNL     1       1.610   5.709   0.028  1.00  0.00           N  
HETATM   69  N6  UNL     1       3.059   4.450   1.543  1.00  0.00           N  
HETATM   70  C45 UNL     1       3.226   3.874   2.744  1.00  0.00           C  
HETATM   71  N7  UNL     1       2.256   3.894   3.680  1.00  0.00           N  
HETATM   72  C46 UNL     1       1.090   4.489   3.451  1.00  0.00           C  
HETATM   73  C47 UNL     1      -1.665   4.084   5.910  1.00  0.00           C  
HETATM   74  O17 UNL     1      -2.052   5.159   6.697  1.00  0.00           O  
HETATM   75  C48 UNL     1      -1.769   2.754   6.653  1.00  0.00           C  
HETATM   76  O18 UNL     1      -2.495   2.898   7.814  1.00  0.00           O  
HETATM   77  P3  UNL     1      -3.880   1.953   7.769  1.00  0.00           P  
HETATM   78  O19 UNL     1      -4.136   1.522   6.328  1.00  0.00           O  
HETATM   79  O20 UNL     1      -3.795   0.597   8.772  1.00  0.00           O  
HETATM   80  O21 UNL     1      -5.191   2.917   8.257  1.00  0.00           O  
HETATM   81  H1  UNL     1      -6.769  -4.920  -3.522  1.00  0.00           H  
HETATM   82  H2  UNL     1      -7.253  -3.443  -2.672  1.00  0.00           H  
HETATM   83  H3  UNL     1      -5.620  -3.461  -3.446  1.00  0.00           H  
HETATM   84  H4  UNL     1      -6.521  -5.521  -1.377  1.00  0.00           H  
HETATM   85  H5  UNL     1      -4.875  -7.043  -2.413  1.00  0.00           H  
HETATM   86  H6  UNL     1      -4.777  -5.869  -3.703  1.00  0.00           H  
HETATM   87  H7  UNL     1      -3.017  -7.514  -3.739  1.00  0.00           H  
HETATM   88  H8  UNL     1      -2.432  -7.215  -2.144  1.00  0.00           H  
HETATM   89  H9  UNL     1      -2.071  -5.794  -4.791  1.00  0.00           H  
HETATM   90  H10 UNL     1      -0.921  -7.660  -2.978  1.00  0.00           H  
HETATM   91  H11 UNL     1       0.236  -6.367  -3.075  1.00  0.00           H  
HETATM   92  H12 UNL     1      -0.403  -7.252  -4.616  1.00  0.00           H  
HETATM   93  H13 UNL     1      -0.867  -4.579  -2.272  1.00  0.00           H  
HETATM   94  H14 UNL     1      -2.354  -2.970  -2.234  1.00  0.00           H  
HETATM   95  H15 UNL     1      -3.228  -3.527  -3.672  1.00  0.00           H  
HETATM   96  H16 UNL     1      -2.457  -1.705  -4.705  1.00  0.00           H  
HETATM   97  H17 UNL     1      -1.363  -1.336  -3.384  1.00  0.00           H  
HETATM   98  H18 UNL     1      -1.205  -3.242  -5.777  1.00  0.00           H  
HETATM   99  H19 UNL     1       0.706  -2.308  -6.449  1.00  0.00           H  
HETATM  100  H20 UNL     1       2.361  -2.340  -5.006  1.00  0.00           H  
HETATM  101  H21 UNL     1       2.471  -2.181  -2.788  1.00  0.00           H  
HETATM  102  H22 UNL     1       0.811  -1.552  -2.545  1.00  0.00           H  
HETATM  103  H23 UNL     1       0.713  -3.864  -2.173  1.00  0.00           H  
HETATM  104  H24 UNL     1       2.843  -4.267  -2.888  1.00  0.00           H  
HETATM  105  H25 UNL     1       1.181  -5.621  -4.918  1.00  0.00           H  
HETATM  106  H26 UNL     1       1.046  -4.221  -5.929  1.00  0.00           H  
HETATM  107  H27 UNL     1      -0.391  -5.330  -5.769  1.00  0.00           H  
HETATM  108  H28 UNL     1       4.234   0.370  -5.183  1.00  0.00           H  
HETATM  109  H29 UNL     1       3.236  -0.279  -6.598  1.00  0.00           H  
HETATM  110  H30 UNL     1       3.874  -1.359  -5.347  1.00  0.00           H  
HETATM  111  H31 UNL     1       2.221  -0.114  -2.450  1.00  0.00           H  
HETATM  112  H32 UNL     1       3.765   0.247  -3.218  1.00  0.00           H  
HETATM  113  H33 UNL     1       2.971   2.173  -2.361  1.00  0.00           H  
HETATM  114  H34 UNL     1       1.282   1.951  -2.870  1.00  0.00           H  
HETATM  115  H35 UNL     1       1.908   3.538  -4.338  1.00  0.00           H  
HETATM  116  H36 UNL     1       3.888   4.121  -3.999  1.00  0.00           H  
HETATM  117  H37 UNL     1       1.617   2.633  -6.364  1.00  0.00           H  
HETATM  118  H38 UNL     1       3.147   1.728  -6.263  1.00  0.00           H  
HETATM  119  H39 UNL     1       0.595   1.194  -4.634  1.00  0.00           H  
HETATM  120  H40 UNL     1       0.104   1.152  -6.981  1.00  0.00           H  
HETATM  121  H41 UNL     1       1.305  -0.204  -7.254  1.00  0.00           H  
HETATM  122  H42 UNL     1      -0.865  -0.067  -5.109  1.00  0.00           H  
HETATM  123  H43 UNL     1      -2.166  -0.642  -6.826  1.00  0.00           H  
HETATM  124  H44 UNL     1      -6.979  -2.647   2.355  1.00  0.00           H  
HETATM  125  H45 UNL     1      -5.762  -1.530   1.736  1.00  0.00           H  
HETATM  126  H46 UNL     1      -5.518  -3.605   3.964  1.00  0.00           H  
HETATM  127  H47 UNL     1      -5.606  -1.836   4.177  1.00  0.00           H  
HETATM  128  H48 UNL     1      -3.207  -3.359   3.772  1.00  0.00           H  
HETATM  129  H49 UNL     1      -1.165  -1.238   3.687  1.00  0.00           H  
HETATM  130  H50 UNL     1      -1.285  -2.365   2.276  1.00  0.00           H  
HETATM  131  H51 UNL     1      -1.659  -0.276   0.811  1.00  0.00           H  
HETATM  132  H52 UNL     1      -1.565   0.690   2.374  1.00  0.00           H  
HETATM  133  H53 UNL     1       0.699   0.714   2.055  1.00  0.00           H  
HETATM  134  H54 UNL     1       2.733  -0.492   0.158  1.00  0.00           H  
HETATM  135  H55 UNL     1       2.265  -3.210   0.830  1.00  0.00           H  
HETATM  136  H56 UNL     1       4.915  -2.179   1.280  1.00  0.00           H  
HETATM  137  H57 UNL     1       4.953  -0.389   0.949  1.00  0.00           H  
HETATM  138  H58 UNL     1       5.449  -0.968   2.548  1.00  0.00           H  
HETATM  139  H59 UNL     1       2.987   1.058   1.681  1.00  0.00           H  
HETATM  140  H60 UNL     1       4.262   0.787   2.862  1.00  0.00           H  
HETATM  141  H61 UNL     1       2.560   0.593   3.434  1.00  0.00           H  
HETATM  142  H62 UNL     1       3.290  -2.955   2.963  1.00  0.00           H  
HETATM  143  H63 UNL     1       3.797  -1.660   4.085  1.00  0.00           H  
HETATM  144  H64 UNL     1       3.277  -3.992   5.387  1.00  0.00           H  
HETATM  145  H65 UNL     1      -0.000  -2.294   8.753  1.00  0.00           H  
HETATM  146  H66 UNL     1      -0.676   0.633   8.038  1.00  0.00           H  
HETATM  147  H67 UNL     1      -0.753   0.403   6.268  1.00  0.00           H  
HETATM  148  H68 UNL     1       0.088   2.967   7.735  1.00  0.00           H  
HETATM  149  H69 UNL     1       0.314   4.789   6.319  1.00  0.00           H  
HETATM  150  H70 UNL     1      -1.887   5.637   3.762  1.00  0.00           H  
HETATM  151  H71 UNL     1       1.535   6.742  -0.025  1.00  0.00           H  
HETATM  152  H72 UNL     1       1.482   5.142  -0.832  1.00  0.00           H  
HETATM  153  H73 UNL     1       4.170   3.369   2.979  1.00  0.00           H  
HETATM  154  H74 UNL     1      -2.274   4.062   4.990  1.00  0.00           H  
HETATM  155  H75 UNL     1      -1.247   5.615   7.067  1.00  0.00           H  
HETATM  156  H76 UNL     1      -2.275   2.009   6.009  1.00  0.00           H  
HETATM  157  H77 UNL     1      -3.807  -0.240   8.266  1.00  0.00           H  
HETATM  158  H78 UNL     1      -5.846   2.406   8.774  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3   31   84
CONECT    3    4    4    5
CONECT    5    6   85   86
CONECT    6    7   87   88
CONECT    7    8    9   89
CONECT    8   90   91   92
CONECT    9   10   18   93
CONECT   10   11   94   95
CONECT   11   12   96   97
CONECT   12   13   18   98
CONECT   13   14   29   99
CONECT   14   15   20  100
CONECT   15   16  101  102
CONECT   16   17   18  103
CONECT   17  104
CONECT   18   19
CONECT   19  105  106  107
CONECT   20   21   22   27
CONECT   21  108  109  110
CONECT   22   23  111  112
CONECT   23   24  113  114
CONECT   24   25   26  115
CONECT   25  116
CONECT   26   27  117  118
CONECT   27   28  119
CONECT   28   29  120  121
CONECT   29   30  122
CONECT   30  123
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35  124  125
CONECT   35   36  126  127
CONECT   36   37  128
CONECT   37   38   38   39
CONECT   39   40  129  130
CONECT   40   41  131  132
CONECT   41   42  133
CONECT   42   43   43   44
CONECT   44   45   46  134
CONECT   45  135
CONECT   46   47   48   49
CONECT   47  136  137  138
CONECT   48  139  140  141
CONECT   49   50  142  143
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  144
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  145
CONECT   58   59
CONECT   59   60  146  147
CONECT   60   61   75  148
CONECT   61   62
CONECT   62   63   73  149
CONECT   63   64   72
CONECT   64   65   65  150
CONECT   65   66
CONECT   66   67   67   72
CONECT   67   68   69
CONECT   68  151  152
CONECT   69   70   70
CONECT   70   71  153
CONECT   71   72   72
CONECT   73   74   75  154
CONECT   74  155
CONECT   75   76  156
CONECT   76   77
CONECT   77   78   78   79   80
CONECT   79  157
CONECT   80  158
END
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SMILES for HMDB0006891 (3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA)

[H][C@@]12CCC(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]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)C[C@]2([H])C[C@H](O)CCC12C
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INCHI for HMDB0006891 (3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA)

InChI=1S/C48H78N7O21P3S/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/h22-30,32-34,36,38-40,44,56,58-59,61-62H,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-,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1
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Synonyms
ValueSource
(24R,25R)-3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestan-26-oyl-CoAHMDB
(24R,25R)-3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestan-26-oyl-coenzyme AHMDB
24-oxo-25(R)-Trihydroxycoprostanoyl-CoAHMDB
24-oxo-25(R)-Trihydroxycoprostanoyl-coenzyme AHMDB
25(R)-24-oxo-3alpha,7alpha,12alpha-Trihydroxycoprostanoyl-CoAHMDB
25(R)-24-oxo-3alpha,7alpha,12alpha-Trihydroxycoprostanoyl-coenzyme AHMDB
25(R)-3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoAHMDB
25(R)-3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-coenzyme AHMDB
25(R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-24-on-26-oyl-CoAHMDB
25(R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-24-on-26-oyl-coenzyme AHMDB
25(R)-5beta-Cholestane-3alpha,7alpha,12alpha-triol-24-on-26-oyl-CoAHMDB
25(R)-5beta-Cholestane-3alpha,7alpha,12alpha-triol-24-on-26-oyl-coenzyme AHMDB
3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestan-26-oyl-CoAHMDB
3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestan-26-oyl-coenzyme AHMDB
3-alpha,7-alpha,12-alpha-Trihydroxy-24-oxo-5-beta-cholestanoyl-CoAHMDB
3-alpha,7-alpha,12-alpha-Trihydroxy-24-oxo-5-beta-cholestanoyl-coenzyme AHMDB
3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-coenzyme AHMDB
3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoAHMDB
3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-coenzyme AHMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoAHMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-coenzyme AHMDB
R-TrHOCCoAHMDB
R-TrHOCcoenzyme AHMDB
Chemical FormulaC48H78N7O21P3S
Average Molecular Weight1214.154
Monoisotopic Molecular Weight1213.418432819
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,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 Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,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]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC(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]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)C[C@]2([H])C[C@H](O)CCC12C
InChI Identifier
InChI=1S/C48H78N7O21P3S/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/h22-30,32-34,36,38-40,44,56,58-59,61-62H,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-,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1
InChI KeyAWLXQJGPNLCTLM-XFQWJXLTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-oxo-acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Steroidal glycoside
  • Trihydroxy bile acid, alcohol, or derivatives
  • 24-oxosteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Oxosteroid
  • 3-alpha-hydroxysteroid
  • 7-hydroxysteroid
  • Steroid
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • Purine
  • Imidazopyrimidine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Phosphoric acid ester
  • Pyrimidine
  • Fatty amide
  • 1,3-dicarbonyl compound
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Imidolactam
  • Azole
  • Cyclic alcohol
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Thiocarboxylic acid ester
  • Ketone
  • Amino acid or derivatives
  • Secondary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carbothioic s-ester
  • Polyol
  • Organoheterocyclic compound
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Amine
  • Organosulfur compound
  • Organonitrogen compound
  • 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 Solubility1.21 g/LALOGPS
logP0.82ALOGPS
logP-3.5ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area441.39 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity284.82 m³·mol⁻¹ChemAxon
Polarizability119.51 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]-351.67630932474
DeepCCS[M+Na]+325.47730932474

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-Trihydroxy-5b-24-oxocholestanoyl-CoA 10V, Positive-QTOFsplash10-000i-1900021100-1fa27e81efdfbc149a982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 20V, Positive-QTOFsplash10-000i-0901132200-5bfed04a7e4f8df63c6c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010100-143578d6a5db8c5e2f2a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 10V, Negative-QTOFsplash10-00o3-2920642500-18048f2816bacc2e92192017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 20V, Negative-QTOFsplash10-003r-3900221010-e4389ba87591b7d47d8b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-52d44b7b806816c6bd252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 10V, Negative-QTOFsplash10-03di-0290000000-b7a8c3cc183e58c433cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 20V, Negative-QTOFsplash10-03fu-4770903201-11227f4a396a48a9490f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 40V, Negative-QTOFsplash10-0170-5122603900-a7af28ea3503a097e9212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 10V, Positive-QTOFsplash10-03dj-0691000000-af68373f9dfb1b8e7ba02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 20V, Positive-QTOFsplash10-002r-0951000001-1bcadd0a7e2bbc25d9b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA 40V, Positive-QTOFsplash10-0a4i-0100000900-226355700f943a61d1382021-09-22Wishart 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 IDFDB024138
KNApSAcK IDNot Available
Chemspider ID389566
KEGG Compound IDC05467
BioCyc IDNot Available
BiGG ID45868
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440690
PDB IDNot Available
ChEBI ID27379
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:
ACAA2
Uniprot ID:
P42765
Molecular weight:
41923.82
Enzyme Details
2. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Enzyme Details
3. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084
Molecular weight:
51293.955
Enzyme Details
4. Non-specific lipid-transfer protein
General function:
Involved in oxidoreductase activity
Specific function:
Mediates in vitro the transfer of all common phospholipids, cholesterol and gangliosides between membranes. May play a role in regulating steroidogenesis.
Gene Name:
SCP2
Uniprot ID:
P22307
Molecular weight:
34974.505
Reactions
Propionyl-CoA + Choloyl-CoA → Coenzyme A + 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoAdetails
Enzyme Details
5. 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
Enzyme Details
6. 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