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Showing metabocard for Chenodeoxyglycocholoyl-CoA (HMDB0006897)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-14 18:28:29 UTC
Update Date2022-03-07 02:49:34 UTC
HMDB IDHMDB0006897
Secondary Accession Numbers
  • HMDB06897
Metabolite Identification
Common NameChenodeoxyglycocholoyl-CoA
DescriptionChenodeoxyglycocholoyl-CoA is a coenzyme A derivative of chenodeoxyglycocholate. It is involved in bile acid synthesis and is the penultimate component in the synthesis of chenodeoxyglycocholate. Chenodeoxyglycocholoyl-CoA is synthesized from 3a,7a-dihydroxy-5b-24-oxocholestanoyl-CoA via acetyl-CoA acyltransferase, it is then transformed via glycine N-choloyltransferase to chenodeoxyglycocholate. Chenodeoxyglycocholate is a glycine conjugated bile acid. 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?1582752414
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006897 (Chenodeoxyglycocholoyl-CoA)


  Mrv0541 02231220552D          

 76 82  0  0  0  0            999 V2000
    6.0503   -2.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   -3.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -2.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6267   -2.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -4.1590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3436   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756   -3.3607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0403   -4.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8619   -4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5788   -3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006897 (Chenodeoxyglycocholoyl-CoA)

HMDB0006897
     RDKit          3D
Chenodeoxyglycocholoyl-CoA
149155  0  0  0  0  0  0  0  0999 V2000
   -7.6520    0.5975    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329   -0.7111    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -1.1207    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888   -1.3046    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -1.7286    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -2.9585   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -0.7409   -0.5697 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.9722   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    1.2416    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    0.8014    1.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    1.3532    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    2.2135   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.8494    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    1.4941    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    1.0875    0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.2507    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -1.1296   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -0.6352    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -2.0542    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798   -0.3829   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -1.2291   -1.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582    1.0427   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -0.8169   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071   -0.1436    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3240   -0.0478    1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -2.4117    0.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5340   -0.4045   -0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964   -1.8013   -1.6066 P   0  0  0  0  0  5  0  0  0  0  0  0
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   14.8549   -1.5762   -1.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1383   -0.3368   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1342    0.2228   -0.8391 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0507    1.6717   -0.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9539    2.4057   -1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8889    3.7215   -1.6580 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472    3.8129   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9192    4.9232    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119    6.2357   -0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9975    4.6799    1.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0976    3.4153    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1228    2.3543    1.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0494    2.5166    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9011   -0.3015    0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9901   -0.1799    1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6279   -1.7805    0.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8402   -2.3363   -0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2318   -3.7399    0.6844 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.9570   -4.3455    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9247   -4.8269   -0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3907   -3.4999    1.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0710   -0.7443   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1637   -2.0896   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6167   -2.2579   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3961   -1.4765   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5011   -0.6700   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8830    0.5265    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2703    0.4946    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7481    0.5367    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3498   -0.7900    0.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0490   -1.6326    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3663    0.6906    0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.9921   -0.5075    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8960    1.9335    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4012    1.9215    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9187    1.5426   -0.7346 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006897 (Chenodeoxyglycocholoyl-CoA)


  Mrv0541 02231220552D          

 76 82  0  0  0  0            999 V2000
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  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  2  0  0  0  0
 51 54  1  0  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
 57 60  1  0  0  0  0
 58 61  1  6  0  0  0
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 67 69  2  0  0  0  0
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 72 74  2  0  0  0  0
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  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 22 24  1  0  0  0  0
 58 60  1  0  0  0  0
 69 71  1  0  0  0  0
 73 74  1  0  0  0  0
 16 76  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006897

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24?,25-,26+,27?,28?,29?,30+,31+,34?,36+,37+,38?,42+,44-,45+/m0/s1

> <INCHI_KEY>
IIWDDMINEZBCTG-ILLDALFMSA-N

> <FORMULA>
C45H74N7O19P3S

> <MOLECULAR_WEIGHT>
1142.091

> <EXACT_MASS>
1141.397303447

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
112.76265425807965

> <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-({4-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}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>
1.22

> <JCHEM_LOGP>
-3.038559631966352

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
404.0899999999999

> <JCHEM_REFRACTIVITY>
268.8381000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({4-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}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 HMDB0006897 (Chenodeoxyglycocholoyl-CoA)

HMDB0006897
     RDKit          3D
Chenodeoxyglycocholoyl-CoA
149155  0  0  0  0  0  0  0  0999 V2000
   -7.6520    0.5975    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329   -0.7111    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -1.1207    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888   -1.3046    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -1.7286    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -2.9585   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -0.7409   -0.5697 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.9722   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    1.2416    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    0.8014    1.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    1.3532    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    2.2135   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.8494    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    1.4941    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    1.0875    0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.2507    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -1.1296   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -0.6352    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -2.0542    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798   -0.3829   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -1.2291   -1.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582    1.0427   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -0.8169   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071   -0.1436    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6857   -0.7473    0.6358 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3240   -0.0478    1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -2.4117    0.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5340   -0.4045   -0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964   -1.8013   -1.6066 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1688   -1.9365   -2.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669   -3.1950   -0.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470   -1.6048   -2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3622   -1.7563   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8549   -1.5762   -1.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1383   -0.3368   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1342    0.2228   -0.8391 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0507    1.6717   -0.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9539    2.4057   -1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8889    3.7215   -1.6580 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472    3.8129   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9192    4.9232    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119    6.2357   -0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9975    4.6799    1.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0976    3.4153    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1228    2.3543    1.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0494    2.5166    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9011   -0.3015    0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9901   -0.1799    1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6279   -1.7805    0.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8402   -2.3363   -0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2318   -3.7399    0.6844 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.9570   -4.3455    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9247   -4.8269   -0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3907   -3.4999    1.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0710   -0.7443   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1637   -2.0896   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6167   -2.2579   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3961   -1.4765   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5011   -0.6700   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8830    0.5265    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2703    0.4946    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7481    0.5367    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3498   -0.7900    0.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0490   -1.6326    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3663    0.6906    0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.9921   -0.5075    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8960    1.9335    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4012    1.9215    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9187    1.5426   -0.7346 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.8928    2.4537   -1.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7674    1.6233   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7259    0.5435   -1.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5564    0.8097   -2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4066   -0.1829   -2.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2484    0.5076   -2.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3335    1.3826    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    0.5114    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    0.9780    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9344   -1.4760    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7252   -1.9946   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279   -0.2983   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.3641    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535   -2.0497    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    1.2644   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.6445   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.7811    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    2.3532    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.0657    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    1.1639    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.2415    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    2.6064    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    1.2624   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    1.8350    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.1515    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -2.4084    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868   -0.8493   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707   -1.2561   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -2.2989   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    1.2452   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    1.7168   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    1.2303   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111   -1.9096   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713   -0.6932   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283   -2.6238    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -3.8082   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0560   -1.0108   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1344   -2.7584   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369   -2.3517   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1498   -0.1207   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9289    2.0114   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4212    7.0014    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1403    6.4551   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1560    3.2830    3.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9710    0.1306    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6978   -0.4483    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.2895    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3447   -5.0207   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0964   -3.8969    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9856    0.0946   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7910   -2.8702   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5711   -2.0560   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8232   -3.3501   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8506   -1.9522   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8457   -2.2665    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4266   -1.3322   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4556    1.4481   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4710   -0.3905    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5573    1.3982    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6260    1.3271    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2882    0.8064    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6275   -2.6067    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0802   -1.8561    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5636   -1.0534    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6091   -1.1274    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2022   -1.2148    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5977   -0.2415    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6250    1.9151    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4725    2.8617    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8897    1.3116    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7330    2.9848    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3936    0.5409   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7065    3.3453   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2697    2.6021   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0703    1.5805   -2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2109   -0.4120   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2223    1.8624   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9582    0.7523   -3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5912   -0.9909   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3474    1.4770   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  2 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  1
 60 65  1  0
 65 66  1  1
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 49 34  1  0
 63 55  1  0
 72 65  1  0
 46 37  1  0
 63 58  1  0
 46 40  1  0
 74 59  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  3 80  1  0
  3 81  1  0
  4 82  1  0
  4 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
  9 87  1  0
 10 88  1  0
 13 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 15 93  1  0
 18 94  1  0
 19 95  1  0
 21 96  1  0
 21 97  1  0
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 22 99  1  0
 22100  1  0
 22101  1  0
 23102  1  0
 23103  1  0
 27104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 34108  1  6
 36109  1  6
 38110  1  0
 42111  1  0
 42112  1  0
 44113  1  0
 47114  1  1
 48115  1  0
 49116  1  1
 53117  1  0
 54118  1  0
 55119  1  0
 56120  1  0
 56121  1  0
 57122  1  0
 57123  1  0
 58124  1  0
 59125  1  0
 60126  1  0
 61127  1  0
 61128  1  0
 62129  1  0
 62130  1  0
 64131  1  0
 64132  1  0
 64133  1  0
 66134  1  0
 66135  1  0
 66136  1  0
 67137  1  0
 67138  1  0
 68139  1  0
 68140  1  0
 69141  1  1
 70142  1  0
 71143  1  0
 71144  1  0
 72145  1  1
 73146  1  0
 73147  1  0
 74148  1  6
 75149  1  0
M  END
Download

PDB for HMDB0006897 (Chenodeoxyglycocholoyl-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      11.294  -5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.623  -6.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.303  -3.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.637  -5.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.942  -5.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.604  -7.763   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.975  -3.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.632  -3.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.294  -2.392   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.646  -3.948   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.261  -6.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.951  -3.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.914  -8.541   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.275  -8.513   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.975  -1.642   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.242  -7.783   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.580  -5.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.242  -4.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.646  -0.873   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.313  -0.873   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.542  -8.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.880  -6.292   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.308  -1.642   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.871  -7.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.970  -0.873   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.181  -8.589   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       4.651  -1.642   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       5.970   0.664   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.312  -0.873   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.965  -1.642   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.617  -0.873   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.712  -1.642   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.050  -0.873   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.712  -3.199   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.398  -1.642   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.736  -0.873   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -6.074  -1.642   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.422  -0.873   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.074  -3.199   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.760  -1.642   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.422   0.683   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.108  -0.873   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.788  -3.028   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.798  -0.047   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.437  -1.642   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0     -13.059  -1.680   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0     -13.059   1.480   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -13.078  -3.512   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -14.606  -1.651   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0     -13.059   4.755   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0     -10.592   4.783   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -13.050   6.321   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -14.606   4.783   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.466   5.789   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.023   5.334   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.530   3.853   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.761   6.245   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.945   3.853   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.317   2.743   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.480   5.315   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.033   2.610   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      -8.959   2.762   0.000  0.00  0.00           P+0
HETATM   63  N   UNK     0      -3.844   8.001   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      -8.855   4.233   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -10.487   2.724   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.978   1.196   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -6.549   8.001   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.834   9.567   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.549   9.567   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      -7.906   7.213   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      -5.182  10.355   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      -7.906  10.336   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -9.244   8.001   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      -9.244   9.567   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      -7.906  11.892   0.000  0.00  0.00           N+0
HETATM   76  H   UNK     0      15.233  -9.311   0.000  0.00  0.00           H+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                                                       
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   76                                             
CONECT   17   11   22                                                       
CONECT   18   11                                                            
CONECT   19   15   23                                                       
CONECT   20   15                                                            
CONECT   21   16   24                                                       
CONECT   22   17   24                                                       
CONECT   23   19   25                                                       
CONECT   24   21   26   22                                                  
CONECT   25   23   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25   29                                                       
CONECT   28   25                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   40   41                                                  
CONECT   39   37                                                            
CONECT   40   38   42   43   44                                             
CONECT   41   38                                                            
CONECT   42   40   45                                                       
CONECT   43   40                                                            
CONECT   44   40                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46   50                                                       
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50   47   51   52   53                                             
CONECT   51   50   54                                                       
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55   58   59                                                  
CONECT   57   55   60                                                       
CONECT   58   56   61   60                                                  
CONECT   59   56   62                                                       
CONECT   60   57   63   58                                                  
CONECT   61   58                                                            
CONECT   62   59   64   65   66                                             
CONECT   63   60   67   68                                                  
CONECT   64   62                                                            
CONECT   65   62                                                            
CONECT   66   62                                                            
CONECT   67   63   69   70                                                  
CONECT   68   63   71                                                       
CONECT   69   67   72   71                                                  
CONECT   70   67   73                                                       
CONECT   71   68   69                                                       
CONECT   72   69   74   75                                                  
CONECT   73   70   74                                                       
CONECT   74   72   73                                                       
CONECT   75   72                                                            
CONECT   76   16                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END
Download

3D PDB for HMDB0006897 (Chenodeoxyglycocholoyl-CoA)

COMPND    HMDB0006897
HETATM    1  C1  UNL     1      -7.652   0.598   1.462  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.833  -0.711   0.759  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.582  -1.121   0.027  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.389  -1.305   0.976  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.264  -1.729   0.148  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.195  -2.958  -0.076  1.00  0.00           O  
HETATM    7  S1  UNL     1      -3.003  -0.741  -0.570  1.00  0.00           S  
HETATM    8  C6  UNL     1      -3.091   0.972  -0.078  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.691   1.242   1.357  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.335   0.801   1.602  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.270   1.353   0.855  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.486   2.213  -0.006  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.117   0.849   1.156  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.048   1.494   0.160  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.437   1.088   0.335  1.00  0.00           N  
HETATM   16  C11 UNL     1       3.833  -0.251   0.241  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.936  -1.130  -0.001  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.247  -0.635   0.421  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.294  -2.054   0.599  1.00  0.00           O  
HETATM   20  C13 UNL     1       6.080  -0.383  -0.842  1.00  0.00           C  
HETATM   21  C14 UNL     1       5.489  -1.229  -1.970  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.958   1.043  -1.277  1.00  0.00           C  
HETATM   23  C16 UNL     1       7.505  -0.817  -0.589  1.00  0.00           C  
HETATM   24  O5  UNL     1       8.107  -0.144   0.457  1.00  0.00           O  
HETATM   25  P1  UNL     1       9.686  -0.747   0.636  1.00  0.00           P  
HETATM   26  O6  UNL     1      10.324  -0.048   1.806  1.00  0.00           O  
HETATM   27  O7  UNL     1       9.620  -2.412   0.936  1.00  0.00           O  
HETATM   28  O8  UNL     1      10.534  -0.405  -0.770  1.00  0.00           O  
HETATM   29  P2  UNL     1      10.996  -1.801  -1.607  1.00  0.00           P  
HETATM   30  O9  UNL     1      10.169  -1.937  -2.855  1.00  0.00           O  
HETATM   31  O10 UNL     1      10.867  -3.195  -0.676  1.00  0.00           O  
HETATM   32  O11 UNL     1      12.647  -1.605  -2.005  1.00  0.00           O  
HETATM   33  C17 UNL     1      13.362  -1.756  -0.827  1.00  0.00           C  
HETATM   34  C18 UNL     1      14.855  -1.576  -1.083  1.00  0.00           C  
HETATM   35  O12 UNL     1      15.138  -0.337  -1.583  1.00  0.00           O  
HETATM   36  C19 UNL     1      16.134   0.223  -0.839  1.00  0.00           C  
HETATM   37  N3  UNL     1      16.051   1.672  -0.862  1.00  0.00           N  
HETATM   38  C20 UNL     1      15.954   2.406  -1.963  1.00  0.00           C  
HETATM   39  N4  UNL     1      15.889   3.721  -1.658  1.00  0.00           N  
HETATM   40  C21 UNL     1      15.947   3.813  -0.313  1.00  0.00           C  
HETATM   41  C22 UNL     1      15.919   4.923   0.518  1.00  0.00           C  
HETATM   42  N5  UNL     1      15.812   6.236  -0.016  1.00  0.00           N  
HETATM   43  N6  UNL     1      15.997   4.680   1.835  1.00  0.00           N  
HETATM   44  C23 UNL     1      16.098   3.415   2.324  1.00  0.00           C  
HETATM   45  N7  UNL     1      16.123   2.354   1.496  1.00  0.00           N  
HETATM   46  C24 UNL     1      16.049   2.517   0.176  1.00  0.00           C  
HETATM   47  C25 UNL     1      15.901  -0.302   0.559  1.00  0.00           C  
HETATM   48  O13 UNL     1      16.990  -0.180   1.390  1.00  0.00           O  
HETATM   49  C26 UNL     1      15.628  -1.780   0.210  1.00  0.00           C  
HETATM   50  O14 UNL     1      16.840  -2.336  -0.132  1.00  0.00           O  
HETATM   51  P3  UNL     1      17.232  -3.740   0.684  1.00  0.00           P  
HETATM   52  O15 UNL     1      15.957  -4.346   1.240  1.00  0.00           O  
HETATM   53  O16 UNL     1      17.925  -4.827  -0.423  1.00  0.00           O  
HETATM   54  O17 UNL     1      18.391  -3.500   1.904  1.00  0.00           O  
HETATM   55  C27 UNL     1      -9.071  -0.744  -0.115  1.00  0.00           C  
HETATM   56  C28 UNL     1      -9.164  -2.090  -0.832  1.00  0.00           C  
HETATM   57  C29 UNL     1     -10.617  -2.258  -1.189  1.00  0.00           C  
HETATM   58  C30 UNL     1     -11.396  -1.477  -0.161  1.00  0.00           C  
HETATM   59  C31 UNL     1     -12.501  -0.670  -0.684  1.00  0.00           C  
HETATM   60  C32 UNL     1     -12.883   0.526   0.140  1.00  0.00           C  
HETATM   61  C33 UNL     1     -12.270   0.495   1.495  1.00  0.00           C  
HETATM   62  C34 UNL     1     -10.748   0.537   1.201  1.00  0.00           C  
HETATM   63  C35 UNL     1     -10.350  -0.790   0.676  1.00  0.00           C  
HETATM   64  C36 UNL     1     -10.049  -1.633   1.931  1.00  0.00           C  
HETATM   65  C37 UNL     1     -14.366   0.691   0.085  1.00  0.00           C  
HETATM   66  C38 UNL     1     -14.992  -0.507   0.781  1.00  0.00           C  
HETATM   67  C39 UNL     1     -14.896   1.934   0.710  1.00  0.00           C  
HETATM   68  C40 UNL     1     -16.401   1.922   0.630  1.00  0.00           C  
HETATM   69  C41 UNL     1     -16.919   1.543  -0.735  1.00  0.00           C  
HETATM   70  O18 UNL     1     -17.893   2.454  -1.169  1.00  0.00           O  
HETATM   71  C42 UNL     1     -15.767   1.623  -1.711  1.00  0.00           C  
HETATM   72  C43 UNL     1     -14.726   0.543  -1.392  1.00  0.00           C  
HETATM   73  C44 UNL     1     -13.556   0.810  -2.304  1.00  0.00           C  
HETATM   74  C45 UNL     1     -12.407  -0.183  -2.109  1.00  0.00           C  
HETATM   75  O19 UNL     1     -11.248   0.508  -2.382  1.00  0.00           O  
HETATM   76  H1  UNL     1      -8.333   1.383   1.020  1.00  0.00           H  
HETATM   77  H2  UNL     1      -7.760   0.511   2.548  1.00  0.00           H  
HETATM   78  H3  UNL     1      -6.594   0.978   1.304  1.00  0.00           H  
HETATM   79  H4  UNL     1      -7.934  -1.476   1.589  1.00  0.00           H  
HETATM   80  H5  UNL     1      -6.725  -1.995  -0.626  1.00  0.00           H  
HETATM   81  H6  UNL     1      -6.228  -0.298  -0.667  1.00  0.00           H  
HETATM   82  H7  UNL     1      -5.199  -0.364   1.473  1.00  0.00           H  
HETATM   83  H8  UNL     1      -5.654  -2.050   1.769  1.00  0.00           H  
HETATM   84  H9  UNL     1      -4.190   1.264  -0.156  1.00  0.00           H  
HETATM   85  H10 UNL     1      -2.556   1.645  -0.792  1.00  0.00           H  
HETATM   86  H11 UNL     1      -3.334   0.781   2.105  1.00  0.00           H  
HETATM   87  H12 UNL     1      -2.774   2.353   1.540  1.00  0.00           H  
HETATM   88  H13 UNL     1      -1.177   0.066   2.345  1.00  0.00           H  
HETATM   89  H14 UNL     1       1.420   1.164   2.185  1.00  0.00           H  
HETATM   90  H15 UNL     1       1.134  -0.242   1.129  1.00  0.00           H  
HETATM   91  H16 UNL     1       1.962   2.606   0.334  1.00  0.00           H  
HETATM   92  H17 UNL     1       1.666   1.262  -0.856  1.00  0.00           H  
HETATM   93  H18 UNL     1       4.147   1.835   0.550  1.00  0.00           H  
HETATM   94  H19 UNL     1       5.720  -0.151   1.279  1.00  0.00           H  
HETATM   95  H20 UNL     1       4.421  -2.408   0.306  1.00  0.00           H  
HETATM   96  H21 UNL     1       4.487  -0.849  -2.255  1.00  0.00           H  
HETATM   97  H22 UNL     1       6.171  -1.256  -2.844  1.00  0.00           H  
HETATM   98  H23 UNL     1       5.370  -2.299  -1.630  1.00  0.00           H  
HETATM   99  H24 UNL     1       6.574   1.245  -2.197  1.00  0.00           H  
HETATM  100  H25 UNL     1       6.284   1.717  -0.480  1.00  0.00           H  
HETATM  101  H26 UNL     1       4.901   1.230  -1.594  1.00  0.00           H  
HETATM  102  H27 UNL     1       7.511  -1.910  -0.329  1.00  0.00           H  
HETATM  103  H28 UNL     1       8.071  -0.693  -1.548  1.00  0.00           H  
HETATM  104  H29 UNL     1       9.928  -2.624   1.838  1.00  0.00           H  
HETATM  105  H30 UNL     1      10.182  -3.808  -1.076  1.00  0.00           H  
HETATM  106  H31 UNL     1      13.056  -1.011  -0.050  1.00  0.00           H  
HETATM  107  H32 UNL     1      13.134  -2.758  -0.413  1.00  0.00           H  
HETATM  108  H33 UNL     1      15.137  -2.352  -1.840  1.00  0.00           H  
HETATM  109  H34 UNL     1      17.150  -0.121  -1.134  1.00  0.00           H  
HETATM  110  H35 UNL     1      15.929   2.011  -2.982  1.00  0.00           H  
HETATM  111  H36 UNL     1      16.421   7.001   0.344  1.00  0.00           H  
HETATM  112  H37 UNL     1      15.140   6.455  -0.760  1.00  0.00           H  
HETATM  113  H38 UNL     1      16.156   3.283   3.403  1.00  0.00           H  
HETATM  114  H39 UNL     1      14.971   0.131   0.943  1.00  0.00           H  
HETATM  115  H40 UNL     1      16.698  -0.448   2.294  1.00  0.00           H  
HETATM  116  H41 UNL     1      15.063  -2.289   0.988  1.00  0.00           H  
HETATM  117  H42 UNL     1      17.345  -5.021  -1.180  1.00  0.00           H  
HETATM  118  H43 UNL     1      18.096  -3.897   2.774  1.00  0.00           H  
HETATM  119  H44 UNL     1      -8.986   0.095  -0.819  1.00  0.00           H  
HETATM  120  H45 UNL     1      -8.791  -2.870  -0.140  1.00  0.00           H  
HETATM  121  H46 UNL     1      -8.571  -2.056  -1.765  1.00  0.00           H  
HETATM  122  H47 UNL     1     -10.823  -3.350  -1.155  1.00  0.00           H  
HETATM  123  H48 UNL     1     -10.851  -1.952  -2.230  1.00  0.00           H  
HETATM  124  H49 UNL     1     -11.846  -2.266   0.522  1.00  0.00           H  
HETATM  125  H50 UNL     1     -13.427  -1.332  -0.715  1.00  0.00           H  
HETATM  126  H51 UNL     1     -12.456   1.448  -0.363  1.00  0.00           H  
HETATM  127  H52 UNL     1     -12.471  -0.390   2.096  1.00  0.00           H  
HETATM  128  H53 UNL     1     -12.557   1.398   2.065  1.00  0.00           H  
HETATM  129  H54 UNL     1     -10.626   1.327   0.445  1.00  0.00           H  
HETATM  130  H55 UNL     1     -10.288   0.806   2.182  1.00  0.00           H  
HETATM  131  H56 UNL     1      -9.627  -2.607   1.697  1.00  0.00           H  
HETATM  132  H57 UNL     1     -11.080  -1.856   2.342  1.00  0.00           H  
HETATM  133  H58 UNL     1      -9.564  -1.053   2.721  1.00  0.00           H  
HETATM  134  H59 UNL     1     -15.609  -1.127   0.106  1.00  0.00           H  
HETATM  135  H60 UNL     1     -14.202  -1.215   1.167  1.00  0.00           H  
HETATM  136  H61 UNL     1     -15.598  -0.241   1.644  1.00  0.00           H  
HETATM  137  H62 UNL     1     -14.625   1.915   1.776  1.00  0.00           H  
HETATM  138  H63 UNL     1     -14.472   2.862   0.297  1.00  0.00           H  
HETATM  139  H64 UNL     1     -16.890   1.312   1.398  1.00  0.00           H  
HETATM  140  H65 UNL     1     -16.733   2.985   0.815  1.00  0.00           H  
HETATM  141  H66 UNL     1     -17.394   0.541  -0.753  1.00  0.00           H  
HETATM  142  H67 UNL     1     -17.707   3.345  -0.730  1.00  0.00           H  
HETATM  143  H68 UNL     1     -15.270   2.602  -1.558  1.00  0.00           H  
HETATM  144  H69 UNL     1     -16.070   1.581  -2.760  1.00  0.00           H  
HETATM  145  H70 UNL     1     -15.211  -0.412  -1.619  1.00  0.00           H  
HETATM  146  H71 UNL     1     -13.222   1.862  -2.193  1.00  0.00           H  
HETATM  147  H72 UNL     1     -13.958   0.752  -3.344  1.00  0.00           H  
HETATM  148  H73 UNL     1     -12.591  -0.991  -2.850  1.00  0.00           H  
HETATM  149  H74 UNL     1     -11.347   1.477  -2.201  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   55   79
CONECT    3    4   80   81
CONECT    4    5   82   83
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   84   85
CONECT    9   10   86   87
CONECT   10   11   88
CONECT   11   12   12   13
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93
CONECT   16   17   17   18
CONECT   18   19   20   94
CONECT   19   95
CONECT   20   21   22   23
CONECT   21   96   97   98
CONECT   22   99  100  101
CONECT   23   24  102  103
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  104
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  105
CONECT   32   33
CONECT   33   34  106  107
CONECT   34   35   49  108
CONECT   35   36
CONECT   36   37   47  109
CONECT   37   38   46
CONECT   38   39   39  110
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42  111  112
CONECT   43   44   44
CONECT   44   45  113
CONECT   45   46   46
CONECT   47   48   49  114
CONECT   48  115
CONECT   49   50  116
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  117
CONECT   54  118
CONECT   55   56   63  119
CONECT   56   57  120  121
CONECT   57   58  122  123
CONECT   58   59   63  124
CONECT   59   60   74  125
CONECT   60   61   65  126
CONECT   61   62  127  128
CONECT   62   63  129  130
CONECT   63   64
CONECT   64  131  132  133
CONECT   65   66   67   72
CONECT   66  134  135  136
CONECT   67   68  137  138
CONECT   68   69  139  140
CONECT   69   70   71  141
CONECT   70  142
CONECT   71   72  143  144
CONECT   72   73  145
CONECT   73   74  146  147
CONECT   74   75  148
CONECT   75  149
END
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SMILES for HMDB0006897 (Chenodeoxyglycocholoyl-CoA)

[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0006897 (Chenodeoxyglycocholoyl-CoA)

InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24?,25-,26+,27?,28?,29?,30+,31+,34?,36+,37+,38?,42+,44-,45+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ChenodeoxyglycocholoateHMDB
Chenodeoxyglycocholoate-CoAHMDB
Chenodeoxyglycocholoate-coenzyme AHMDB
Chenodeoxyglycocholoic acidHMDB
Chenodeoxyglycocholoyl-coenzyme AHMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({4-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidateGenerator
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({4-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidateGenerator
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({4-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acidGenerator
Chemical FormulaC45H74N7O19P3S
Average Molecular Weight1142.091
Monoisotopic Molecular Weight1141.397303447
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({4-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}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-({4-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}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
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24?,25-,26+,27?,28?,29?,30+,31+,34?,36+,37+,38?,42+,44-,45+/m0/s1
InChI KeyIIWDDMINEZBCTG-ILLDALFMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent2,3,4-saturated fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Steroidal glycoside
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 7-hydroxysteroid
  • Steroid
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Pyrimidine
  • Monosaccharide
  • N-acyl-amine
  • Phosphoric acid ester
  • Fatty amide
  • N-substituted imidazole
  • Imidolactam
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Azole
  • Tetrahydrofuran
  • Cyclic alcohol
  • Imidazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Sulfenyl compound
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Primary amine
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.01 g/LALOGPS
logP1.22ALOGPS
logP-3ChemAxon
logS-3ALOGPS
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 Count24ChemAxon
Refractivity268.84 m³·mol⁻¹ChemAxon
Polarizability112.76 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]-308.39630932474
DeepCCS[M+Na]+283.40730932474
AllCCS[M+H]+306.632859911
AllCCS[M+H-H2O]+307.332859911
AllCCS[M+NH4]+305.932859911
AllCCS[M+Na]+305.732859911
AllCCS[M-H]-262.632859911
AllCCS[M+Na-2H]-268.132859911
AllCCS[M+HCOO]-274.032859911

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. Predicted by Afia on May 17, 2022.4.88 minutes32390414
Predicted by Siyang on May 30, 202213.5107 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.49 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid512.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2682.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid126.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid199.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid475.0 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 Acid635.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)974.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid927.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid619.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid985.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid343.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate407.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA332.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water321.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 10V, Positive-QTOFsplash10-000i-1900111000-49f063c429232551ee172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 20V, Positive-QTOFsplash10-000i-0900215000-8d2226be8c0c4bc5d8492017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 40V, Positive-QTOFsplash10-000i-1900001000-7a0a8e03b96562805e532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 10V, Negative-QTOFsplash10-00al-2902140300-27178d920f5623fe92292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 20V, Negative-QTOFsplash10-001i-3901120100-6b56cd2f9088ae3e0e8e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-5f68bcc57183d55aa9fc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 10V, Positive-QTOFsplash10-006x-0900000000-68f3eeca1ad49a5f8a532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 20V, Positive-QTOFsplash10-007c-1900000101-91e82ec398b9582375722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 40V, Positive-QTOFsplash10-000i-0000119000-51e7e8293574f41768ea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 10V, Negative-QTOFsplash10-0006-0900000000-407edeecdd35b25876b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 20V, Negative-QTOFsplash10-006x-2900200100-5c3fc53acbeeed8db7ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxyglycocholoyl-CoA 40V, Negative-QTOFsplash10-056u-6903601400-df42f97bfd2bf220ead22021-09-24Wishart 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
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 IDFDB024144
KNApSAcK IDNot Available
Chemspider ID389562
KEGG Compound IDC15670
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeme A
METLIN IDNot Available
PubChem Compound440685
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. St-Pierre MV, Kullak-Ublick GA, Hagenbuch B, Meier PJ: Transport of bile acids in hepatic and non-hepatic tissues. J Exp Biol. 2001 May;204(Pt 10):1673-86. [PubMed:11316487 ]
  2. Claudel T, Staels B, Kuipers F: The Farnesoid X receptor: a molecular link between bile acid and lipid and glucose metabolism. Arterioscler Thromb Vasc Biol. 2005 Oct;25(10):2020-30. Epub 2005 Jul 21. [PubMed:16037564 ]
  3. Chiang JY: Bile acid regulation of hepatic physiology: III. Bile acids and nuclear receptors. Am J Physiol Gastrointest Liver Physiol. 2003 Mar;284(3):G349-56. [PubMed:12576301 ]
  4. Davis RA, Miyake JH, Hui TY, Spann NJ: Regulation of cholesterol-7alpha-hydroxylase: BAREly missing a SHP. J Lipid Res. 2002 Apr;43(4):533-43. [PubMed:11907135 ]

Enzymes

Enzyme Details
1. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:
ACAA2
Uniprot ID:
P42765
Molecular weight:
41923.82
Enzyme Details
2. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Enzyme Details
3. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084
Molecular weight:
51293.955
Enzyme Details
4. Bile acid-CoA:amino acid N-acyltransferase
General function:
Involved in thiolester hydrolase activity
Specific function:
Involved in bile acid metabolism. In liver hepatocytes catalyzes the second step in the conjugation of C24 bile acids (choloneates) to glycine and taurine before excretion into bile canaliculi. The major components of bile are cholic acid and chenodeoxycholic acid. In a first step the bile acids are converted to an acyl-CoA thioester, either in peroxisomes (primary bile acids deriving from the cholesterol pathway), or cytoplasmic at the endoplasmic reticulum (secondary bile acids). May catalyze the conjugation of primary or secondary bile acids, or both. The conjugation increases the detergent properties of bile acids in the intestine, which facilitates lipid and fat-soluble vitamin absorption. In turn, bile acids are deconjugated by bacteria in the intestine and are recycled back to the liver for reconjugation (secondary bile acids). May also act as an acyl-CoA thioesterase that regulates intracellular levels of free fatty acids. In vitro, catalyzes the hydrolysis of long- and very long-chain saturated acyl-CoAs to the free fatty acid and coenzyme A (CoASH), and conjugates glycine to these acyl-CoAs.
Gene Name:
BAAT
Uniprot ID:
Q14032
Molecular weight:
46298.865