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Showing metabocard for 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA (HMDB0006895)

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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 18:18:11 UTC
Update Date2022-03-07 02:49:34 UTC
HMDB IDHMDB0006895
Secondary Accession Numbers
  • HMDB06895
Metabolite Identification
Common Name3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA
Description3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA is an intermediate involved in bile acid synthesis, specifically in the synthesis of chenodeoxyglycocholate. 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 HMDB0006895 (3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA)


  Mrv0541 02231220552D          

 79 85  0  0  1  0            999 V2000
   15.0452  -14.7025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8355  -21.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6214  -12.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006895 (3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA)

HMDB0006895
     RDKit          3D
3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA
156162  0  0  0  0  0  0  0  0999 V2000
   -0.0534    0.6596   -5.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.3714   -5.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -1.6386   -4.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -2.0718   -5.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -2.5070   -4.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -3.6591   -3.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4926    1.5315    4.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013    0.6313    4.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9354    0.3997    3.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9272   -0.4162    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7424   -1.2396    3.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006895 (3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA)


  Mrv0541 02231220552D          

 79 85  0  0  1  0            999 V2000
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   27.1431   -4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1580   -4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1068  -10.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4787   -4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3630   -9.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2992   -4.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6194   -9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1474  -10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789   -9.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4485   -5.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340  -21.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006895

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=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)C1CCC2C3[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1

> <INCHI_KEY>
SEBZZAWTQNNGPK-YOKOLYSVSA-N

> <FORMULA>
C48H78N7O19P3S

> <MOLECULAR_WEIGHT>
1182.155

> <EXACT_MASS>
1181.428603575

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
117.40249427664938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
-1.522714989633018

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
404.08999999999986

> <JCHEM_REFRACTIVITY>
283.4905

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006895 (3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA)

HMDB0006895
     RDKit          3D
3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA
156162  0  0  0  0  0  0  0  0999 V2000
   -0.0534    0.6596   -5.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.3714   -5.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -1.6386   -4.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -2.0718   -5.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -2.5070   -4.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -3.6591   -3.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -4.7865   -4.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -4.0486   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -2.8360   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561   -3.5653   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -4.6744   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -4.2475    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -4.6100    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -5.7353    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -5.0684   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -5.0290   -1.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4375   -6.4130   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -4.8052    2.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9728   -5.5455    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -3.4385    3.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -3.5563    4.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -4.5580    5.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2393   -3.9296    6.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -5.0187    4.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -5.5619    3.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6960   -5.7253    2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -4.5651    2.0345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4420   -3.4624    2.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -0.0127   -4.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    1.2162   -4.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365   -1.1552   -3.7153 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -0.2978   -2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143    0.4856   -3.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    1.1823   -3.3418 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    2.1411   -2.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.3875   -1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291    2.8322   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    3.7109   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    4.8214   -0.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785    5.7933   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396    5.6556   -2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    6.9408   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552    7.9273   -2.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    6.7903   -2.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    6.1699   -4.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    8.2577   -3.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    6.1516   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    4.8732   -1.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    4.2548   -0.8543 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2591    5.3626   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.2923   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    3.3618    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    2.2221    0.9523 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2495    1.3058   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    1.2495    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    2.9664    1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    2.0948    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    2.8434    1.7022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3685    2.0832    1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    2.8014    2.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2698    1.8866    2.9493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4926    1.5315    4.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013    0.6313    4.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9354    0.3997    3.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9272   -0.4162    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7424   -1.2396    3.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1239   -0.4230    1.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863    0.3339    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252    1.1194    0.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    1.1918    2.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    3.6004    3.3923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6337    4.9424    2.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    3.1487    3.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2723    4.1880    3.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    3.8582    4.6210 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4854    2.5123    4.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    3.8510    6.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    5.0477    4.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    0.6043   -6.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    1.6727   -5.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    0.6443   -5.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -2.4027   -4.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.9340   -6.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.1865   -6.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.6617   -3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -2.7676   -4.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -3.3750   -3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -4.8586   -5.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -5.7713   -4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -4.5640   -5.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -4.4168   -3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -2.0976   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -2.4784   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -2.9175   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343   -3.9507   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -5.5298   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -3.1094    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -3.7460    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -6.1251    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -6.5517    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -4.0605   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -5.7609   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -6.9539   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   -6.3697   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -6.9997   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -5.0549    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -5.4630    3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -6.6167    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -3.0356    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.7153    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -3.7085    4.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -2.5173    4.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -5.4412    5.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -4.1350    7.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -4.1747    4.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -5.8292    5.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -6.5989    3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -5.7759    3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -6.7046    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631   -4.8689    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -3.5167    3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -1.0677   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    0.3362   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.2558   -4.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    1.1784   -4.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928    0.9778   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757    3.3710   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    2.0577   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    3.0683    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382    4.1682   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    4.9114   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899    7.4370   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890    8.3995   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    6.9157   -4.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    5.2139   -4.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    5.9456   -4.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    8.7310   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    8.1197   -3.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    8.7894   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    6.1517   -2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    6.7899   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    2.4986   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    0.3131    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    1.1979    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.8396    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    3.7845    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    3.4526    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    1.8933    5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6577   -0.8585    3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4288   -2.1989    3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5722    0.3034   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    3.5050    4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    5.0210    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    2.2538    3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    4.4855    6.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    5.3009    3.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  3  4  1  0
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 71152  1  1
 72153  1  0
 73154  1  1
 77155  1  0
 78156  1  0
M  END
Download

PDB for HMDB0006895 (3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      28.084 -27.445   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      48.176 -14.883   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      42.460 -13.511   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      40.475 -15.292   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      20.226 -39.391   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.887 -39.423   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.634 -30.055   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.027 -22.736   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      46.581 -10.006   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      46.932 -13.976   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      49.836 -12.306   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      43.967 -13.194   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      34.997 -19.173   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      49.420 -15.791   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      47.268 -16.127   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      38.561 -21.148   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      40.953 -13.829   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      49.083 -13.639   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      39.997 -16.756   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      42.143 -12.004   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      42.778 -15.018   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.939 -15.771   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.011 -14.814   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      31.577 -25.346   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      35.547 -21.783   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      49.145  -9.027   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      50.153  -6.763   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      51.572 -10.437   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      53.730  -8.869   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      53.452  -6.217   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      20.193 -36.262   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.193 -34.722   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.859 -37.032   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.526 -36.262   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.124 -37.043   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.650 -34.253   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.112 -38.647   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.859 -33.952   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.526 -34.722   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.884 -38.636   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.650 -36.731   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.549 -35.492   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.501 -39.449   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.697 -36.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.193 -33.182   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.128 -32.789   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.671 -39.493   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.136 -35.503   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.237 -36.987   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.224 -38.658   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.635 -32.471   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.100 -31.643   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.114 -31.008   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.621 -30.690   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.099 -29.226   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.071 -28.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      27.606 -28.909   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.591 -27.127   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.070 -25.663   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      32.055 -23.882   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      33.562 -23.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      34.041 -22.101   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      47.095 -12.445   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      48.430 -11.677   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      45.952 -11.412   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      48.113 -10.170   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      44.446 -11.730   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      36.026 -20.319   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      50.667  -9.191   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      48.828  -7.530   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      37.533 -20.002   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      51.294  -7.784   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      38.011 -18.538   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      52.825  -7.623   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      38.490 -17.074   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      39.475 -19.016   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      36.547 -18.059   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      53.104 -10.276   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0      16.117 -39.956   0.000  0.00  0.00           H+0
CONECT    1   57   58                                                       
CONECT    2   10   14   15   18                                             
CONECT    3   12   17   20   21                                             
CONECT    4   17   19   22   23                                             
CONECT    5   40                                                            
CONECT    6   50                                                            
CONECT    7   57                                                            
CONECT    8   60                                                            
CONECT    9   65   66                                                       
CONECT   10    2   63                                                       
CONECT   11   64                                                            
CONECT   12    3   67                                                       
CONECT   13   68                                                            
CONECT   14    2                                                            
CONECT   15    2                                                            
CONECT   16   71                                                            
CONECT   17    3    4                                                       
CONECT   18    2                                                            
CONECT   19    4   75                                                       
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24   59   60                                                       
CONECT   25   62   68                                                       
CONECT   26   66   69   70                                                  
CONECT   27   70   72                                                       
CONECT   28   69   78                                                       
CONECT   29   74   78                                                       
CONECT   30   74                                                            
CONECT   31   32   33   41                                                  
CONECT   32   31   36   38   45                                             
CONECT   33   31   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   37   44   48                                             
CONECT   36   32   42   46                                                  
CONECT   37   35   43   47   79                                             
CONECT   38   32   39                                                       
CONECT   39   34   38                                                       
CONECT   40    5   33   43                                                  
CONECT   41   31   42                                                       
CONECT   42   36   41                                                       
CONECT   43   37   40                                                       
CONECT   44   35   49                                                       
CONECT   45   32                                                            
CONECT   46   36   51   52                                                  
CONECT   47   37   50                                                       
CONECT   48   35                                                            
CONECT   49   44   50                                                       
CONECT   50    6   47   49                                                  
CONECT   51   46   53                                                       
CONECT   52   46                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57    1    7   55                                                  
CONECT   58    1   59                                                       
CONECT   59   24   58                                                       
CONECT   60    8   24   61                                                  
CONECT   61   60   62                                                       
CONECT   62   25   61                                                       
CONECT   63   10   64   65                                                  
CONECT   64   11   63   66                                                  
CONECT   65    9   63   67                                                  
CONECT   66    9   26   64                                                  
CONECT   67   12   65                                                       
CONECT   68   13   25   71                                                  
CONECT   69   26   28   72                                                  
CONECT   70   26   27                                                       
CONECT   71   16   68   73                                                  
CONECT   72   27   69   74                                                  
CONECT   73   71   75   76   77                                             
CONECT   74   29   30   72                                                  
CONECT   75   19   73                                                       
CONECT   76   73                                                            
CONECT   77   73                                                            
CONECT   78   28   29                                                       
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END
Download

3D PDB for HMDB0006895 (3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA)

COMPND    HMDB0006895
HETATM    1  C1  UNL     1      -0.053   0.660  -5.634  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.803  -0.371  -5.002  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.410  -1.639  -4.950  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.889  -2.072  -5.519  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.851  -2.507  -4.451  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.305  -3.659  -3.591  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.064  -4.787  -4.564  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.417  -4.049  -2.655  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.840  -2.836  -1.816  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.856  -3.565  -0.911  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.905  -4.674  -0.412  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.260  -4.248   0.863  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.837  -4.610   1.045  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.459  -5.735   0.099  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.583  -5.068  -1.292  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.045  -5.029  -1.576  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.438  -6.413  -2.109  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.379  -4.805   2.446  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.973  -5.545   2.339  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.006  -3.439   3.026  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.671  -3.556   4.377  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.015  -4.558   5.274  1.00  0.00           C  
HETATM   23  O1  UNL     1      -0.239  -3.930   6.514  1.00  0.00           O  
HETATM   24  C23 UNL     1      -1.313  -5.019   4.774  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.279  -5.562   3.351  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.696  -5.725   2.855  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.167  -4.565   2.034  1.00  0.00           C  
HETATM   28  O2  UNL     1      -3.442  -3.462   2.840  1.00  0.00           O  
HETATM   29  C27 UNL     1       2.096  -0.013  -4.441  1.00  0.00           C  
HETATM   30  O3  UNL     1       2.445   1.216  -4.472  1.00  0.00           O  
HETATM   31  S1  UNL     1       3.237  -1.155  -3.715  1.00  0.00           S  
HETATM   32  C28 UNL     1       4.623  -0.298  -2.920  1.00  0.00           C  
HETATM   33  C29 UNL     1       5.414   0.486  -3.940  1.00  0.00           C  
HETATM   34  N1  UNL     1       6.522   1.182  -3.342  1.00  0.00           N  
HETATM   35  C30 UNL     1       6.357   2.141  -2.298  1.00  0.00           C  
HETATM   36  O4  UNL     1       5.221   2.388  -1.877  1.00  0.00           O  
HETATM   37  C31 UNL     1       7.529   2.832  -1.727  1.00  0.00           C  
HETATM   38  C32 UNL     1       7.277   3.711  -0.572  1.00  0.00           C  
HETATM   39  N2  UNL     1       6.364   4.821  -0.776  1.00  0.00           N  
HETATM   40  C33 UNL     1       6.578   5.793  -1.744  1.00  0.00           C  
HETATM   41  O5  UNL     1       7.640   5.656  -2.459  1.00  0.00           O  
HETATM   42  C34 UNL     1       5.747   6.941  -2.029  1.00  0.00           C  
HETATM   43  O6  UNL     1       6.555   7.927  -2.710  1.00  0.00           O  
HETATM   44  C35 UNL     1       4.487   6.790  -2.788  1.00  0.00           C  
HETATM   45  C36 UNL     1       4.737   6.170  -4.179  1.00  0.00           C  
HETATM   46  C37 UNL     1       4.077   8.258  -3.168  1.00  0.00           C  
HETATM   47  C38 UNL     1       3.364   6.152  -2.079  1.00  0.00           C  
HETATM   48  O7  UNL     1       3.518   4.873  -1.652  1.00  0.00           O  
HETATM   49  P1  UNL     1       2.170   4.255  -0.854  1.00  0.00           P  
HETATM   50  O8  UNL     1       1.259   5.363  -0.354  1.00  0.00           O  
HETATM   51  O9  UNL     1       1.224   3.292  -1.898  1.00  0.00           O  
HETATM   52  O10 UNL     1       2.700   3.362   0.464  1.00  0.00           O  
HETATM   53  P2  UNL     1       1.556   2.222   0.952  1.00  0.00           P  
HETATM   54  O11 UNL     1       1.249   1.306  -0.218  1.00  0.00           O  
HETATM   55  O12 UNL     1       2.188   1.250   2.181  1.00  0.00           O  
HETATM   56  O13 UNL     1       0.111   2.966   1.398  1.00  0.00           O  
HETATM   57  C39 UNL     1      -0.980   2.095   1.305  1.00  0.00           C  
HETATM   58  C40 UNL     1      -2.202   2.843   1.702  1.00  0.00           C  
HETATM   59  O14 UNL     1      -3.368   2.083   1.640  1.00  0.00           O  
HETATM   60  C41 UNL     1      -4.325   2.801   2.361  1.00  0.00           C  
HETATM   61  N3  UNL     1      -5.270   1.887   2.949  1.00  0.00           N  
HETATM   62  C42 UNL     1      -5.493   1.531   4.218  1.00  0.00           C  
HETATM   63  N4  UNL     1      -6.501   0.631   4.276  1.00  0.00           N  
HETATM   64  C43 UNL     1      -6.935   0.400   3.045  1.00  0.00           C  
HETATM   65  C44 UNL     1      -7.927  -0.416   2.547  1.00  0.00           C  
HETATM   66  N5  UNL     1      -8.742  -1.240   3.348  1.00  0.00           N  
HETATM   67  N6  UNL     1      -8.124  -0.423   1.207  1.00  0.00           N  
HETATM   68  C45 UNL     1      -7.386   0.334   0.378  1.00  0.00           C  
HETATM   69  N7  UNL     1      -6.425   1.119   0.901  1.00  0.00           N  
HETATM   70  C46 UNL     1      -6.158   1.192   2.210  1.00  0.00           C  
HETATM   71  C47 UNL     1      -3.604   3.600   3.392  1.00  0.00           C  
HETATM   72  O15 UNL     1      -3.634   4.942   2.962  1.00  0.00           O  
HETATM   73  C48 UNL     1      -2.150   3.149   3.185  1.00  0.00           C  
HETATM   74  O16 UNL     1      -1.272   4.188   3.400  1.00  0.00           O  
HETATM   75  P3  UNL     1      -0.150   3.858   4.621  1.00  0.00           P  
HETATM   76  O17 UNL     1       0.485   2.512   4.437  1.00  0.00           O  
HETATM   77  O18 UNL     1      -0.998   3.851   6.090  1.00  0.00           O  
HETATM   78  O19 UNL     1       1.038   5.048   4.603  1.00  0.00           O  
HETATM   79  H1  UNL     1      -0.052   0.604  -6.726  1.00  0.00           H  
HETATM   80  H2  UNL     1       0.333   1.673  -5.378  1.00  0.00           H  
HETATM   81  H3  UNL     1      -1.097   0.644  -5.263  1.00  0.00           H  
HETATM   82  H4  UNL     1       1.050  -2.403  -4.476  1.00  0.00           H  
HETATM   83  H5  UNL     1      -0.766  -2.934  -6.235  1.00  0.00           H  
HETATM   84  H6  UNL     1      -1.300  -1.186  -6.090  1.00  0.00           H  
HETATM   85  H7  UNL     1      -2.004  -1.662  -3.743  1.00  0.00           H  
HETATM   86  H8  UNL     1      -2.801  -2.768  -4.912  1.00  0.00           H  
HETATM   87  H9  UNL     1      -0.373  -3.375  -3.138  1.00  0.00           H  
HETATM   88  H10 UNL     1      -2.004  -4.859  -5.184  1.00  0.00           H  
HETATM   89  H11 UNL     1      -0.920  -5.771  -4.131  1.00  0.00           H  
HETATM   90  H12 UNL     1      -0.207  -4.564  -5.251  1.00  0.00           H  
HETATM   91  H13 UNL     1      -3.312  -4.417  -3.173  1.00  0.00           H  
HETATM   92  H14 UNL     1      -3.409  -2.098  -2.364  1.00  0.00           H  
HETATM   93  H15 UNL     1      -2.009  -2.478  -1.195  1.00  0.00           H  
HETATM   94  H16 UNL     1      -4.194  -2.918  -0.099  1.00  0.00           H  
HETATM   95  H17 UNL     1      -4.634  -3.951  -1.577  1.00  0.00           H  
HETATM   96  H18 UNL     1      -3.567  -5.530  -0.203  1.00  0.00           H  
HETATM   97  H19 UNL     1      -2.285  -3.109   0.832  1.00  0.00           H  
HETATM   98  H20 UNL     1      -0.193  -3.746   0.665  1.00  0.00           H  
HETATM   99  H21 UNL     1       0.544  -6.125   0.242  1.00  0.00           H  
HETATM  100  H22 UNL     1      -1.171  -6.552   0.095  1.00  0.00           H  
HETATM  101  H23 UNL     1      -0.169  -4.061  -1.211  1.00  0.00           H  
HETATM  102  H24 UNL     1      -0.046  -5.761  -1.944  1.00  0.00           H  
HETATM  103  H25 UNL     1      -3.042  -6.954  -1.341  1.00  0.00           H  
HETATM  104  H26 UNL     1      -2.941  -6.370  -3.081  1.00  0.00           H  
HETATM  105  H27 UNL     1      -1.510  -7.000  -2.219  1.00  0.00           H  
HETATM  106  H28 UNL     1       1.625  -5.055   1.589  1.00  0.00           H  
HETATM  107  H29 UNL     1       1.544  -5.463   3.305  1.00  0.00           H  
HETATM  108  H30 UNL     1       0.799  -6.617   2.181  1.00  0.00           H  
HETATM  109  H31 UNL     1       0.787  -3.036   2.329  1.00  0.00           H  
HETATM  110  H32 UNL     1      -0.811  -2.715   3.000  1.00  0.00           H  
HETATM  111  H33 UNL     1       1.776  -3.708   4.300  1.00  0.00           H  
HETATM  112  H34 UNL     1       0.586  -2.517   4.819  1.00  0.00           H  
HETATM  113  H35 UNL     1       0.622  -5.441   5.513  1.00  0.00           H  
HETATM  114  H36 UNL     1       0.495  -4.135   7.136  1.00  0.00           H  
HETATM  115  H37 UNL     1      -2.020  -4.175   4.882  1.00  0.00           H  
HETATM  116  H38 UNL     1      -1.679  -5.829   5.445  1.00  0.00           H  
HETATM  117  H39 UNL     1      -0.879  -6.599   3.455  1.00  0.00           H  
HETATM  118  H40 UNL     1      -3.353  -5.776   3.750  1.00  0.00           H  
HETATM  119  H41 UNL     1      -2.857  -6.705   2.329  1.00  0.00           H  
HETATM  120  H42 UNL     1      -4.163  -4.869   1.613  1.00  0.00           H  
HETATM  121  H43 UNL     1      -4.359  -3.517   3.199  1.00  0.00           H  
HETATM  122  H44 UNL     1       5.343  -1.068  -2.514  1.00  0.00           H  
HETATM  123  H45 UNL     1       4.214   0.336  -2.126  1.00  0.00           H  
HETATM  124  H46 UNL     1       5.814  -0.256  -4.659  1.00  0.00           H  
HETATM  125  H47 UNL     1       4.772   1.178  -4.533  1.00  0.00           H  
HETATM  126  H48 UNL     1       7.493   0.978  -3.686  1.00  0.00           H  
HETATM  127  H49 UNL     1       8.076   3.371  -2.561  1.00  0.00           H  
HETATM  128  H50 UNL     1       8.298   2.058  -1.411  1.00  0.00           H  
HETATM  129  H51 UNL     1       6.933   3.068   0.278  1.00  0.00           H  
HETATM  130  H52 UNL     1       8.238   4.168  -0.229  1.00  0.00           H  
HETATM  131  H53 UNL     1       5.520   4.911  -0.135  1.00  0.00           H  
HETATM  132  H54 UNL     1       5.490   7.437  -1.052  1.00  0.00           H  
HETATM  133  H55 UNL     1       7.089   8.400  -1.992  1.00  0.00           H  
HETATM  134  H56 UNL     1       5.213   6.916  -4.822  1.00  0.00           H  
HETATM  135  H57 UNL     1       5.299   5.214  -4.086  1.00  0.00           H  
HETATM  136  H58 UNL     1       3.724   5.946  -4.571  1.00  0.00           H  
HETATM  137  H59 UNL     1       5.017   8.731  -3.514  1.00  0.00           H  
HETATM  138  H60 UNL     1       3.324   8.120  -3.951  1.00  0.00           H  
HETATM  139  H61 UNL     1       3.742   8.789  -2.271  1.00  0.00           H  
HETATM  140  H62 UNL     1       2.441   6.152  -2.747  1.00  0.00           H  
HETATM  141  H63 UNL     1       3.041   6.790  -1.198  1.00  0.00           H  
HETATM  142  H64 UNL     1       1.779   2.499  -2.152  1.00  0.00           H  
HETATM  143  H65 UNL     1       1.846   0.313   2.084  1.00  0.00           H  
HETATM  144  H66 UNL     1      -0.869   1.198   1.935  1.00  0.00           H  
HETATM  145  H67 UNL     1      -1.074   1.840   0.221  1.00  0.00           H  
HETATM  146  H68 UNL     1      -2.321   3.784   1.124  1.00  0.00           H  
HETATM  147  H69 UNL     1      -4.933   3.453   1.671  1.00  0.00           H  
HETATM  148  H70 UNL     1      -4.962   1.893   5.075  1.00  0.00           H  
HETATM  149  H71 UNL     1      -9.658  -0.858   3.690  1.00  0.00           H  
HETATM  150  H72 UNL     1      -8.429  -2.199   3.587  1.00  0.00           H  
HETATM  151  H73 UNL     1      -7.572   0.303  -0.700  1.00  0.00           H  
HETATM  152  H74 UNL     1      -3.944   3.505   4.418  1.00  0.00           H  
HETATM  153  H75 UNL     1      -3.720   5.021   1.995  1.00  0.00           H  
HETATM  154  H76 UNL     1      -1.962   2.254   3.774  1.00  0.00           H  
HETATM  155  H77 UNL     1      -1.754   4.486   6.006  1.00  0.00           H  
HETATM  156  H78 UNL     1       1.184   5.301   3.646  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3    3   29
CONECT    3    4   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7    8   87
CONECT    7   88   89   90
CONECT    8    9   16   91
CONECT    9   10   92   93
CONECT   10   11   94   95
CONECT   11   12   16   96
CONECT   12   13   27   97
CONECT   13   14   18   98
CONECT   14   15   99  100
CONECT   15   16  101  102
CONECT   16   17
CONECT   17  103  104  105
CONECT   18   19   20   25
CONECT   19  106  107  108
CONECT   20   21  109  110
CONECT   21   22  111  112
CONECT   22   23   24  113
CONECT   23  114
CONECT   24   25  115  116
CONECT   25   26  117
CONECT   26   27  118  119
CONECT   27   28  120
CONECT   28  121
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33  122  123
CONECT   33   34  124  125
CONECT   34   35  126
CONECT   35   36   36   37
CONECT   37   38  127  128
CONECT   38   39  129  130
CONECT   39   40  131
CONECT   40   41   41   42
CONECT   42   43   44  132
CONECT   43  133
CONECT   44   45   46   47
CONECT   45  134  135  136
CONECT   46  137  138  139
CONECT   47   48  140  141
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  142
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  143
CONECT   56   57
CONECT   57   58  144  145
CONECT   58   59   73  146
CONECT   59   60
CONECT   60   61   71  147
CONECT   61   62   70
CONECT   62   63   63  148
CONECT   63   64
CONECT   64   65   65   70
CONECT   65   66   67
CONECT   66  149  150
CONECT   67   68   68
CONECT   68   69  151
CONECT   69   70   70
CONECT   71   72   73  152
CONECT   72  153
CONECT   73   74  154
CONECT   74   75
CONECT   75   76   76   77   78
CONECT   77  155
CONECT   78  156
END
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SMILES for HMDB0006895 (3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA)

CC(CC\C=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)C1CCC2C3[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C
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INCHI for HMDB0006895 (3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA)

InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26?,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
3a,7a-Dihydroxy-5b-cholest-24-enoyl-coenzyme AHMDB
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoAHMDB
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-coenzyme AHMDB
Chemical FormulaC48H78N7O19P3S
Average Molecular Weight1182.155
Monoisotopic Molecular Weight1181.428603575
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC(CC\C=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)C1CCC2C3[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChI Identifier
InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1
InChI KeySEBZZAWTQNNGPK-YOKOLYSVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic salt
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP1.88ALOGPS
logP-1.5ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area404.09 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity283.49 m³·mol⁻¹ChemAxon
Polarizability117.4 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-320.97730932474
DeepCCS[M+Na]+294.65730932474
AllCCS[M+H]+320.732859911
AllCCS[M+H-H2O]+321.332859911
AllCCS[M+NH4]+320.232859911
AllCCS[M+Na]+320.032859911
AllCCS[M-H]-263.632859911
AllCCS[M+Na-2H]-269.032859911
AllCCS[M+HCOO]-274.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 10V, Positive-QTOFsplash10-000i-1900112000-3614385f2311d2073e3e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 20V, Positive-QTOFsplash10-000i-0900315000-797cccaf3753018d956f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 40V, Positive-QTOFsplash10-000i-1900001000-61457f78771a3bf83e482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 10V, Negative-QTOFsplash10-01q9-2901331400-4cfedec67e85eb7be44d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 20V, Negative-QTOFsplash10-001i-3901121010-afd20923316bb8e019882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-37ffc9114d81e845dfb62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 10V, Negative-QTOFsplash10-001i-0900000000-666ad42e52868013faf02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 20V, Negative-QTOFsplash10-01sr-3600902200-f9e74c1c38fcce6350492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 40V, Negative-QTOFsplash10-014r-5204604900-8df87961a4c0ed8e78f22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 10V, Positive-QTOFsplash10-001i-0900000110-84949aea2a7fdac5d4462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 20V, Positive-QTOFsplash10-000i-0900001310-f616923d144fd5c5bd082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 40V, Positive-QTOFsplash10-004i-0000119000-c7ffdca0daf17da9409f2021-09-24Wishart 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
  • Membrane
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 IDFDB024142
KNApSAcK IDNot Available
Chemspider ID4444354
KEGG Compound IDC05447
BioCyc IDNot Available
BiGG ID45830
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280796
PDB IDNot Available
ChEBI ID27393
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. Peroxisomal acyl-coenzyme A oxidase 2
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:
ACOX2
Uniprot ID:
Q99424
Molecular weight:
76826.14
Reactions
(25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA + Acceptor → 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA + Reduced acceptordetails
Enzyme Details
2. 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-Dihydroxy-5b-cholest-24-enoyl-CoA + Water → 3 alpha,7 alpha,24-Trihydroxy-5beta-cholestanoyl-CoAdetails
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