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Showing metabocard for 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA (HMDB0006889)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-14 18:03:00 UTC
Update Date2022-03-07 02:49:34 UTC
HMDB IDHMDB0006889
Secondary Accession Numbers
  • HMDB06889
Metabolite Identification
Common Name3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA
Description3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-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 HMDB0006889 (3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA)


  Mrv0541 02231220542D          

 80 86  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0006889 (3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA)

HMDB0006889
     RDKit          3D
3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA
157163  0  0  0  0  0  0  0  0999 V2000
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   14.0280   -1.4994    0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6263   -2.4120   -0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0692   -2.9688   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9704   -3.7798   -2.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1164   -3.7475   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3436   -4.3465   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006889 (3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA)


  Mrv0541 02231220542D          

 80 86  0  0  0  0            999 V2000
   10.8274  -16.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8356  -15.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998  -16.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2431  -16.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5275  -17.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1191  -15.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5430  -15.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8200  -14.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081  -15.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9387  -17.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3389  -17.8466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8477  -14.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1451  -12.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2545   -9.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9232  -18.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5267  -14.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006889

> <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)CCC4(C)C3C[C@H](O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25?,27-,28+,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1

> <INCHI_KEY>
QVDPWQVOSKJUES-WYOYJMLVSA-N

> <FORMULA>
C48H78N7O20P3S

> <MOLECULAR_WEIGHT>
1198.154

> <EXACT_MASS>
1197.423518197

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
118.38103762126254

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

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-2.7535260566330173

> <ALOGPS_LOGS>
-3.37

> <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>
424.31999999999994

> <JCHEM_REFRACTIVITY>
285.00600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-01 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-{[(2E)-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006889 (3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA)

HMDB0006889
     RDKit          3D
3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA
157163  0  0  0  0  0  0  0  0999 V2000
   -5.6624   -1.3264    3.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.5385    3.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -0.2046    2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225   -0.6299    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    0.6589    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459    0.7371   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3379    2.2304   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450    0.0911   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924   -1.4167   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0937   -1.8720    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1265   -0.8479    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4748   -1.0407    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8234   -0.3890   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3159    1.0252   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5170    1.4246    0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1225    2.7335    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4249    0.4494    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8861    1.0492    2.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3348   -0.3306   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9820    0.5094    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7431    0.2661   -2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1164   -0.2312   -2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0837   -1.7075   -2.8042 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.7982   -1.8131   -4.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0013   -2.4175   -1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9730   -1.7004   -0.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4524   -2.5262    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9207   -2.4747    0.5921 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4237   -3.2541   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -0.1525    4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.6062    5.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    0.7764    4.2343 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.2946    2.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    2.1949    2.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    2.5420    1.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    1.5545    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.3660    0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    1.8706   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.7372   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    0.6006   -0.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    1.6437   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    2.7100   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    1.6648    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    2.9740    0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542    0.7366    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017    0.9859    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -0.6888    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175    0.9065   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470   -0.0125   -0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    0.0661   -2.3385 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.2736   -0.7648   -2.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122   -0.7203   -3.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3334    1.6370   -2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5046    2.3669   -1.8385 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.1443    3.5406   -2.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8240    3.0660   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7763    1.3510   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6858    1.1479   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7802    0.3172    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8653   -0.9611   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280   -1.4994    0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6263   -2.4120   -0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0692   -2.9688   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9704   -3.7798   -2.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1164   -3.7475   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3436   -4.3465   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6231   -5.2350   -2.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2943   -4.0697   -0.6983 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0617   -3.2324    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8678   -2.6436    0.4803 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916   -2.8950   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9988   -0.3530    0.6777 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2342   -0.1199    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1609    0.8406    0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5096    1.9766    0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3003    3.0335   -0.1815 P   0  0  0  0  0  5  0  0  0  0  0  0
   16.6691    3.3021    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5381    2.3392   -1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4195    4.4376   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410   -2.3124    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769   -0.7118    3.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772   -1.5385    4.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    0.3271    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -1.2398    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035   -1.1889    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    1.0398    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310    1.4691    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    0.3594   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1232    2.3545   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4148    2.8550    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993    2.5990   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9575    0.3294   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7771   -1.8743   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2541   -1.7669   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4822   -2.9046    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3998   -1.9354    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2526   -0.8856    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2131   -0.5719    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4905   -0.9400   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1410    1.7797   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7309    1.1800   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2118    1.3891    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8502    3.3161    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834    0.5886    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397    2.1680    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6759    0.8563    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0211    0.7757   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4776    1.4222    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1705   -0.0732    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8458    1.3752   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0484    0.0332   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8836   -0.0497   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4317    0.3193   -3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0746   -2.1767   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3264   -1.2250   -4.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0767   -2.3442   -2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3838   -3.4317   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0616   -1.5013   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8659   -2.1856    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7383   -3.5750    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6785   -2.9291    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9655   -2.8645   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    2.0076    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    0.4517    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    3.0474    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    1.5403    3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    3.5536    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    2.8157   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    1.8160   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.1738   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.9811   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.2987    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    1.4104    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    3.5454    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    2.0499    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3549    0.3324    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.6360    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.7731    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -1.3413    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -1.1755   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    0.6226   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    1.9480   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854   -1.5628   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491    2.3760    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622    2.1570    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7191    0.6261    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7450    0.2069    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8237   -1.9939    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0625   -2.8368   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8602   -5.8893   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5640   -5.2418   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826   -3.0680    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9286   -0.4602    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4778   -0.4812    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3306    0.8843   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0960    2.8433   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1961    4.9087    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 79157  1  0
M  END
Download

PDB for HMDB0006889 (3a,7a,12a-Trihydroxy-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  C   UNK     0      20.211 -30.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.525 -31.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.226 -29.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.546 -30.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.854 -30.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.518 -33.256   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.889 -28.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.547 -28.685   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.197 -27.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.562 -29.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.152 -31.759   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.861 -29.459   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.817 -34.022   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.197 -33.993   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.904 -27.145   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.130 -33.278   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.488 -31.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.145 -30.218   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.568 -26.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.233 -26.379   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.437 -34.051   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.788 -31.803   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.233 -27.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.766 -33.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.890 -26.395   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      28.073 -34.095   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.569 -27.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.218 -26.395   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.569 -28.707   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0      10.889 -27.160   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      12.211 -24.839   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.531 -26.379   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.189 -27.160   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.831 -26.379   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       5.488 -27.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.137 -26.379   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.488 -28.730   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.779 -27.160   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.437 -26.379   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.078 -27.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.264 -26.379   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.078 -28.730   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.622 -27.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.264 -24.832   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.980 -26.379   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.636 -28.554   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.651 -25.554   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.316 -27.160   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      -6.936 -27.189   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      -6.951 -24.014   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.958 -29.036   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.513 -27.167   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0      -6.951 -20.715   0.000  0.00  0.00           P+0
HETATM   54  O   UNK     0      -4.462 -20.677   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.936 -19.130   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.513 -20.677   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.331 -19.678   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.878 -20.131   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.374 -21.620   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.400 -19.226   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.217 -21.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.169 -22.751   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.692 -20.153   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.137 -22.876   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0      -2.826 -22.729   0.000  0.00  0.00           P+0
HETATM   66  N   UNK     0       2.342 -17.444   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0      -2.702 -21.240   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -4.344 -22.773   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.833 -24.306   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -0.381 -17.444   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.342 -15.875   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.381 -15.875   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      -1.761 -18.247   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0       0.969 -15.072   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0      -1.761 -15.094   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.104 -17.444   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      -3.104 -15.875   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      -1.761 -13.545   0.000  0.00  0.00           N+0
HETATM   79  H   UNK     0      24.123 -34.774   0.000  0.00  0.00           H+0
HETATM   80  O   UNK     0      21.517 -26.759   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12                                                  
CONECT    6    2   13   14                                                  
CONECT    7    3   15   10                                                  
CONECT    8    3   12   80                                                  
CONECT    9    3                                                            
CONECT   10    4    7                                                       
CONECT   11    5   16   17   18                                             
CONECT   12    5    8                                                       
CONECT   13    6   16                                                       
CONECT   14    6                                                            
CONECT   15    7   19   20                                                  
CONECT   16   11   21   13   79                                             
CONECT   17   11   22                                                       
CONECT   18   11                                                            
CONECT   19   15   23                                                       
CONECT   20   15                                                            
CONECT   21   16   24                                                       
CONECT   22   17   24                                                       
CONECT   23   19   25                                                       
CONECT   24   21   26   22                                                  
CONECT   25   23   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   30   31                                                  
CONECT   29   27                                                            
CONECT   30   28   32                                                       
CONECT   31   28                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   38                                                       
CONECT   37   35                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   43   44                                                  
CONECT   42   40                                                            
CONECT   43   41   45   46   47                                             
CONECT   44   41                                                            
CONECT   45   43   48                                                       
CONECT   46   43                                                            
CONECT   47   43                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49   53                                                       
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   50   54   55   56                                             
CONECT   54   53   57                                                       
CONECT   55   53                                                            
CONECT   56   53                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58   61   62                                                  
CONECT   60   58   63                                                       
CONECT   61   59   64   63                                                  
CONECT   62   59   65                                                       
CONECT   63   60   66   61                                                  
CONECT   64   61                                                            
CONECT   65   62   67   68   69                                             
CONECT   66   63   70   71                                                  
CONECT   67   65                                                            
CONECT   68   65                                                            
CONECT   69   65                                                            
CONECT   70   66   72   73                                                  
CONECT   71   66   74                                                       
CONECT   72   70   75   74                                                  
CONECT   73   70   76                                                       
CONECT   74   71   72                                                       
CONECT   75   72   77   78                                                  
CONECT   76   73   77                                                       
CONECT   77   75   76                                                       
CONECT   78   75                                                            
CONECT   79   16                                                            
CONECT   80    8                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END
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3D PDB for HMDB0006889 (3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA)

COMPND    HMDB0006889
HETATM    1  C1  UNL     1      -5.662  -1.326   3.806  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.469  -0.538   3.318  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.385  -0.205   2.056  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.522  -0.630   1.133  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.036   0.659   0.584  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.146   0.737  -0.326  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.338   2.230  -0.661  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.445   0.091  -0.228  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.292  -1.417  -0.244  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.094  -1.872   0.922  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.127  -0.848   1.211  1.00  0.00           C  
HETATM   12  C12 UNL     1     -11.475  -1.041   0.650  1.00  0.00           C  
HETATM   13  C13 UNL     1     -11.823  -0.389  -0.645  1.00  0.00           C  
HETATM   14  C14 UNL     1     -11.316   1.025  -0.796  1.00  0.00           C  
HETATM   15  C15 UNL     1     -10.517   1.425   0.409  1.00  0.00           C  
HETATM   16  O1  UNL     1     -10.122   2.734   0.340  1.00  0.00           O  
HETATM   17  C16 UNL     1      -9.425   0.449   0.793  1.00  0.00           C  
HETATM   18  C17 UNL     1      -8.886   1.049   2.075  1.00  0.00           C  
HETATM   19  C18 UNL     1     -13.335  -0.331  -0.735  1.00  0.00           C  
HETATM   20  C19 UNL     1     -13.982   0.509   0.333  1.00  0.00           C  
HETATM   21  C20 UNL     1     -13.743   0.266  -2.063  1.00  0.00           C  
HETATM   22  C21 UNL     1     -15.116  -0.231  -2.452  1.00  0.00           C  
HETATM   23  C22 UNL     1     -15.084  -1.708  -2.804  1.00  0.00           C  
HETATM   24  O2  UNL     1     -14.798  -1.813  -4.164  1.00  0.00           O  
HETATM   25  C23 UNL     1     -14.001  -2.418  -1.979  1.00  0.00           C  
HETATM   26  C24 UNL     1     -13.973  -1.700  -0.652  1.00  0.00           C  
HETATM   27  C25 UNL     1     -13.452  -2.526   0.480  1.00  0.00           C  
HETATM   28  C26 UNL     1     -11.921  -2.475   0.592  1.00  0.00           C  
HETATM   29  O3  UNL     1     -11.424  -3.254  -0.388  1.00  0.00           O  
HETATM   30  C27 UNL     1      -3.503  -0.153   4.304  1.00  0.00           C  
HETATM   31  O4  UNL     1      -3.785  -0.606   5.518  1.00  0.00           O  
HETATM   32  S1  UNL     1      -2.059   0.776   4.234  1.00  0.00           S  
HETATM   33  C28 UNL     1      -1.497   1.295   2.647  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.258   2.195   2.766  1.00  0.00           C  
HETATM   35  N1  UNL     1       0.203   2.542   1.466  1.00  0.00           N  
HETATM   36  C30 UNL     1       0.731   1.554   0.593  1.00  0.00           C  
HETATM   37  O5  UNL     1       0.792   0.366   0.984  1.00  0.00           O  
HETATM   38  C31 UNL     1       1.221   1.871  -0.768  1.00  0.00           C  
HETATM   39  C32 UNL     1       2.144   0.737  -1.230  1.00  0.00           C  
HETATM   40  N2  UNL     1       3.263   0.601  -0.334  1.00  0.00           N  
HETATM   41  C33 UNL     1       4.178   1.644  -0.124  1.00  0.00           C  
HETATM   42  O6  UNL     1       3.961   2.710  -0.798  1.00  0.00           O  
HETATM   43  C34 UNL     1       5.326   1.665   0.767  1.00  0.00           C  
HETATM   44  O7  UNL     1       5.845   2.974   0.821  1.00  0.00           O  
HETATM   45  C35 UNL     1       6.454   0.737   0.497  1.00  0.00           C  
HETATM   46  C36 UNL     1       7.502   0.986   1.608  1.00  0.00           C  
HETATM   47  C37 UNL     1       6.008  -0.689   0.696  1.00  0.00           C  
HETATM   48  C38 UNL     1       7.117   0.906  -0.850  1.00  0.00           C  
HETATM   49  O8  UNL     1       8.147  -0.012  -0.908  1.00  0.00           O  
HETATM   50  P1  UNL     1       9.002   0.066  -2.338  1.00  0.00           P  
HETATM   51  O9  UNL     1      10.274  -0.765  -2.170  1.00  0.00           O  
HETATM   52  O10 UNL     1       8.112  -0.720  -3.577  1.00  0.00           O  
HETATM   53  O11 UNL     1       9.333   1.637  -2.751  1.00  0.00           O  
HETATM   54  P2  UNL     1      10.505   2.367  -1.838  1.00  0.00           P  
HETATM   55  O12 UNL     1      11.144   3.541  -2.592  1.00  0.00           O  
HETATM   56  O13 UNL     1       9.824   3.066  -0.427  1.00  0.00           O  
HETATM   57  O14 UNL     1      11.776   1.351  -1.407  1.00  0.00           O  
HETATM   58  C39 UNL     1      11.686   1.148  -0.042  1.00  0.00           C  
HETATM   59  C40 UNL     1      12.780   0.317   0.488  1.00  0.00           C  
HETATM   60  O15 UNL     1      12.865  -0.961  -0.077  1.00  0.00           O  
HETATM   61  C41 UNL     1      14.028  -1.499   0.481  1.00  0.00           C  
HETATM   62  N3  UNL     1      14.626  -2.412  -0.452  1.00  0.00           N  
HETATM   63  C42 UNL     1      14.069  -2.969  -1.534  1.00  0.00           C  
HETATM   64  N4  UNL     1      14.970  -3.780  -2.155  1.00  0.00           N  
HETATM   65  C43 UNL     1      16.116  -3.747  -1.471  1.00  0.00           C  
HETATM   66  C44 UNL     1      17.344  -4.347  -1.614  1.00  0.00           C  
HETATM   67  N5  UNL     1      17.623  -5.235  -2.687  1.00  0.00           N  
HETATM   68  N6  UNL     1      18.294  -4.070  -0.698  1.00  0.00           N  
HETATM   69  C45 UNL     1      18.062  -3.232   0.332  1.00  0.00           C  
HETATM   70  N7  UNL     1      16.868  -2.644   0.480  1.00  0.00           N  
HETATM   71  C46 UNL     1      15.892  -2.895  -0.415  1.00  0.00           C  
HETATM   72  C47 UNL     1      14.999  -0.353   0.678  1.00  0.00           C  
HETATM   73  O16 UNL     1      15.234  -0.120   2.037  1.00  0.00           O  
HETATM   74  C48 UNL     1      14.161   0.841   0.159  1.00  0.00           C  
HETATM   75  O17 UNL     1      14.510   1.977   0.873  1.00  0.00           O  
HETATM   76  P3  UNL     1      15.300   3.033  -0.181  1.00  0.00           P  
HETATM   77  O18 UNL     1      16.669   3.302   0.431  1.00  0.00           O  
HETATM   78  O19 UNL     1      15.538   2.339  -1.710  1.00  0.00           O  
HETATM   79  O20 UNL     1      14.420   4.438  -0.392  1.00  0.00           O  
HETATM   80  H1  UNL     1      -5.741  -2.312   3.324  1.00  0.00           H  
HETATM   81  H2  UNL     1      -6.577  -0.712   3.782  1.00  0.00           H  
HETATM   82  H3  UNL     1      -5.477  -1.538   4.878  1.00  0.00           H  
HETATM   83  H4  UNL     1      -3.574   0.327   1.640  1.00  0.00           H  
HETATM   84  H5  UNL     1      -5.036  -1.240   0.325  1.00  0.00           H  
HETATM   85  H6  UNL     1      -6.203  -1.189   1.741  1.00  0.00           H  
HETATM   86  H7  UNL     1      -5.122   1.040   0.004  1.00  0.00           H  
HETATM   87  H8  UNL     1      -6.031   1.469   1.400  1.00  0.00           H  
HETATM   88  H9  UNL     1      -6.733   0.359  -1.333  1.00  0.00           H  
HETATM   89  H10 UNL     1      -8.123   2.354  -1.428  1.00  0.00           H  
HETATM   90  H11 UNL     1      -7.415   2.855   0.227  1.00  0.00           H  
HETATM   91  H12 UNL     1      -6.399   2.599  -1.189  1.00  0.00           H  
HETATM   92  H13 UNL     1      -8.958   0.329  -1.211  1.00  0.00           H  
HETATM   93  H14 UNL     1      -8.777  -1.874  -1.148  1.00  0.00           H  
HETATM   94  H15 UNL     1      -7.254  -1.767  -0.298  1.00  0.00           H  
HETATM   95  H16 UNL     1      -9.482  -2.905   0.826  1.00  0.00           H  
HETATM   96  H17 UNL     1      -8.400  -1.935   1.798  1.00  0.00           H  
HETATM   97  H18 UNL     1     -10.253  -0.886   2.343  1.00  0.00           H  
HETATM   98  H19 UNL     1     -12.213  -0.572   1.382  1.00  0.00           H  
HETATM   99  H20 UNL     1     -11.491  -0.940  -1.547  1.00  0.00           H  
HETATM  100  H21 UNL     1     -12.141   1.780  -0.868  1.00  0.00           H  
HETATM  101  H22 UNL     1     -10.731   1.180  -1.729  1.00  0.00           H  
HETATM  102  H23 UNL     1     -11.212   1.389   1.317  1.00  0.00           H  
HETATM  103  H24 UNL     1     -10.850   3.316   0.625  1.00  0.00           H  
HETATM  104  H25 UNL     1      -7.983   0.589   2.438  1.00  0.00           H  
HETATM  105  H26 UNL     1      -8.840   2.168   2.013  1.00  0.00           H  
HETATM  106  H27 UNL     1      -9.676   0.856   2.836  1.00  0.00           H  
HETATM  107  H28 UNL     1     -15.021   0.776  -0.024  1.00  0.00           H  
HETATM  108  H29 UNL     1     -13.478   1.422   0.609  1.00  0.00           H  
HETATM  109  H30 UNL     1     -14.171  -0.073   1.264  1.00  0.00           H  
HETATM  110  H31 UNL     1     -13.846   1.375  -1.917  1.00  0.00           H  
HETATM  111  H32 UNL     1     -13.048   0.033  -2.882  1.00  0.00           H  
HETATM  112  H33 UNL     1     -15.884  -0.050  -1.679  1.00  0.00           H  
HETATM  113  H34 UNL     1     -15.432   0.319  -3.382  1.00  0.00           H  
HETATM  114  H35 UNL     1     -16.075  -2.177  -2.653  1.00  0.00           H  
HETATM  115  H36 UNL     1     -15.326  -1.225  -4.723  1.00  0.00           H  
HETATM  116  H37 UNL     1     -13.077  -2.344  -2.552  1.00  0.00           H  
HETATM  117  H38 UNL     1     -14.384  -3.432  -1.799  1.00  0.00           H  
HETATM  118  H39 UNL     1     -15.062  -1.501  -0.403  1.00  0.00           H  
HETATM  119  H40 UNL     1     -13.866  -2.186   1.450  1.00  0.00           H  
HETATM  120  H41 UNL     1     -13.738  -3.575   0.342  1.00  0.00           H  
HETATM  121  H42 UNL     1     -11.678  -2.929   1.578  1.00  0.00           H  
HETATM  122  H43 UNL     1     -10.966  -2.864  -1.138  1.00  0.00           H  
HETATM  123  H44 UNL     1      -2.260   2.008   2.224  1.00  0.00           H  
HETATM  124  H45 UNL     1      -1.255   0.452   2.004  1.00  0.00           H  
HETATM  125  H46 UNL     1      -0.461   3.047   3.423  1.00  0.00           H  
HETATM  126  H47 UNL     1       0.533   1.540   3.227  1.00  0.00           H  
HETATM  127  H48 UNL     1       0.133   3.554   1.187  1.00  0.00           H  
HETATM  128  H49 UNL     1       1.726   2.816  -0.876  1.00  0.00           H  
HETATM  129  H50 UNL     1       0.363   1.816  -1.511  1.00  0.00           H  
HETATM  130  H51 UNL     1       1.526  -0.174  -1.265  1.00  0.00           H  
HETATM  131  H52 UNL     1       2.445   0.981  -2.272  1.00  0.00           H  
HETATM  132  H53 UNL     1       3.390  -0.299   0.168  1.00  0.00           H  
HETATM  133  H54 UNL     1       4.945   1.410   1.799  1.00  0.00           H  
HETATM  134  H55 UNL     1       5.313   3.545   0.250  1.00  0.00           H  
HETATM  135  H56 UNL     1       7.749   2.050   1.647  1.00  0.00           H  
HETATM  136  H57 UNL     1       8.355   0.332   1.385  1.00  0.00           H  
HETATM  137  H58 UNL     1       7.010   0.636   2.535  1.00  0.00           H  
HETATM  138  H59 UNL     1       5.271  -0.773   1.535  1.00  0.00           H  
HETATM  139  H60 UNL     1       6.864  -1.341   1.033  1.00  0.00           H  
HETATM  140  H61 UNL     1       5.627  -1.176  -0.220  1.00  0.00           H  
HETATM  141  H62 UNL     1       6.389   0.623  -1.643  1.00  0.00           H  
HETATM  142  H63 UNL     1       7.390   1.948  -0.987  1.00  0.00           H  
HETATM  143  H64 UNL     1       7.785  -1.563  -3.153  1.00  0.00           H  
HETATM  144  H65 UNL     1       9.649   2.376   0.241  1.00  0.00           H  
HETATM  145  H66 UNL     1      11.662   2.157   0.445  1.00  0.00           H  
HETATM  146  H67 UNL     1      10.719   0.626   0.210  1.00  0.00           H  
HETATM  147  H68 UNL     1      12.745   0.207   1.607  1.00  0.00           H  
HETATM  148  H69 UNL     1      13.824  -1.994   1.447  1.00  0.00           H  
HETATM  149  H70 UNL     1      13.062  -2.837  -1.916  1.00  0.00           H  
HETATM  150  H71 UNL     1      16.860  -5.889  -3.023  1.00  0.00           H  
HETATM  151  H72 UNL     1      18.564  -5.242  -3.134  1.00  0.00           H  
HETATM  152  H73 UNL     1      18.883  -3.068   1.016  1.00  0.00           H  
HETATM  153  H74 UNL     1      15.929  -0.460   0.121  1.00  0.00           H  
HETATM  154  H75 UNL     1      14.478  -0.481   2.581  1.00  0.00           H  
HETATM  155  H76 UNL     1      14.331   0.884  -0.915  1.00  0.00           H  
HETATM  156  H77 UNL     1      15.096   2.843  -2.418  1.00  0.00           H  
HETATM  157  H78 UNL     1      14.196   4.909   0.430  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3    3   30
CONECT    3    4   83
CONECT    4    5   84   85
CONECT    5    6   86   87
CONECT    6    7    8   88
CONECT    7   89   90   91
CONECT    8    9   17   92
CONECT    9   10   93   94
CONECT   10   11   95   96
CONECT   11   12   17   97
CONECT   12   13   28   98
CONECT   13   14   19   99
CONECT   14   15  100  101
CONECT   15   16   17  102
CONECT   16  103
CONECT   17   18
CONECT   18  104  105  106
CONECT   19   20   21   26
CONECT   20  107  108  109
CONECT   21   22  110  111
CONECT   22   23  112  113
CONECT   23   24   25  114
CONECT   24  115
CONECT   25   26  116  117
CONECT   26   27  118
CONECT   27   28  119  120
CONECT   28   29  121
CONECT   29  122
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34  123  124
CONECT   34   35  125  126
CONECT   35   36  127
CONECT   36   37   37   38
CONECT   38   39  128  129
CONECT   39   40  130  131
CONECT   40   41  132
CONECT   41   42   42   43
CONECT   43   44   45  133
CONECT   44  134
CONECT   45   46   47   48
CONECT   46  135  136  137
CONECT   47  138  139  140
CONECT   48   49  141  142
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  143
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  144
CONECT   57   58
CONECT   58   59  145  146
CONECT   59   60   74  147
CONECT   60   61
CONECT   61   62   72  148
CONECT   62   63   71
CONECT   63   64   64  149
CONECT   64   65
CONECT   65   66   66   71
CONECT   66   67   68
CONECT   67  150  151
CONECT   68   69   69
CONECT   69   70  152
CONECT   70   71   71
CONECT   72   73   74  153
CONECT   73  154
CONECT   74   75  155
CONECT   75   76
CONECT   76   77   77   78   79
CONECT   78  156
CONECT   79  157
END
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SMILES for HMDB0006889 (3a,7a,12a-Trihydroxy-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)CCC4(C)C3C[C@H](O)C12C
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INCHI for HMDB0006889 (3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA)

InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25?,27-,28+,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(24E)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholest-24-enoyl-CoAHMDB
(24E)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholest-24-enoyl-coenzyme AHMDB
3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl CoAHMDB
3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl coenzyme AHMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl CoAHMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl coenzyme AHMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoAHMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-coenzyme AHMDB
Chemical FormulaC48H78N7O20P3S
Average Molecular Weight1198.154
Monoisotopic Molecular Weight1197.423518197
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-{[(2E)-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]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-{[(2E)-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-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)CCC4(C)C3C[C@H](O)C12C
InChI Identifier
InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25?,27-,28+,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1
InChI KeyQVDPWQVOSKJUES-WYOYJMLVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentAcyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Steroidal glycoside
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Trihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • 7-hydroxysteroid
  • 12-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Pyrimidine
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Imidolactam
  • Tetrahydrofuran
  • Imidazole
  • Cyclic alcohol
  • Azole
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Thiocarboxylic acid or derivatives
  • Polyol
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
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 Solubility0.52 g/LALOGPS
logP1.22ALOGPS
logP-2.8ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area424.32 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity285.01 m³·mol⁻¹ChemAxon
Polarizability118.38 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]-323.95930932474
DeepCCS[M+Na]+297.6430932474
AllCCS[M+H]+320.132859911
AllCCS[M+H-H2O]+320.732859911
AllCCS[M+NH4]+319.532859911
AllCCS[M+Na]+319.332859911
AllCCS[M-H]-266.632859911
AllCCS[M+Na-2H]-271.932859911
AllCCS[M+HCOO]-277.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.49 minutes32390414
Predicted by Siyang on May 30, 202213.9442 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.34 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid526.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2919.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid128.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid201.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid179.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid490.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid641.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)980.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid955.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid645.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid977.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid343.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate442.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA334.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water311.0 seconds40023050

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-cholest-24-enoyl-CoA 10V, Positive-QTOFsplash10-01p9-1900011000-917cfa4c7b116561ee572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 20V, Positive-QTOFsplash10-000i-0900225000-6e0ac93627398227776b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 40V, Positive-QTOFsplash10-000i-1900011000-2e57b689af259bc8051e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 10V, Negative-QTOFsplash10-0059-2900431400-0bd7bf13fa651accbe162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 20V, Negative-QTOFsplash10-003r-3900221010-850345d2152a4932c39f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-337254c96245435a4dd92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 10V, Negative-QTOFsplash10-0002-0900000000-2b1caba33cb107587cc82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 20V, Negative-QTOFsplash10-004j-3600902200-466a26d0fe4dcf607a852021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 40V, Negative-QTOFsplash10-014r-6204604900-3fefff921e645cdbdc792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 10V, Positive-QTOFsplash10-0002-0900000000-5bf7a798fa3aed31bdf42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 20V, Positive-QTOFsplash10-000i-0910001300-e71d11466a64ae6f0ad22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA 40V, Positive-QTOFsplash10-0006-0000119000-4a24adf2255bd4e3a5ae2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB024136
KNApSAcK IDNot Available
Chemspider ID4444355
KEGG Compound IDC05460
BioCyc IDNot Available
BiGG ID45854
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280797
PDB IDNot Available
ChEBI ID27505
Food Biomarker OntologyNot Available
VMH IDCHOLCOADS
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,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA + Acceptor → 3a,7a,12a-Trihydroxy-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,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA → 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA + Waterdetails