MiMeDB: Showing metabocard for 3a,7a-Dihydroxy-5b-cholestan-26-al (MMDBc0047962)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:19:08 UTC

Update Date

2024-04-30 20:33:53 UTC

Metabolite ID

MMDBc0047962

Metabolite Identification

Common Name

3a,7a-Dihydroxy-5b-cholestan-26-al

Description

3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al is an intermediate involved in bile acid biosynthesis, specifically in the synthesis of chenodeoxyglycocholate and lithocholate. 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231220552D          

 30 33  0  0  1  0            999 V2000
   16.0134   -6.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5816   -7.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0210  -10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2668   -8.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1832   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9840   -7.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546   -8.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321   -9.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9696  -10.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7213   -9.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26  3  1  1  0  0  0
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 24 25  1  0  0  0  0
 24 30  1  6  0  0  0
M  END

HMDB0006894
     RDKit          3D
3a,7a-Dihydroxy-5b-cholestan-26-al
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.2533   -0.4562   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220552D          

 30 33  0  0  1  0            999 V2000
   16.0134   -6.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5816   -7.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0047962

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCCC(C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18?,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1

> <INCHI_KEY>
YWGOKHMOJTZGBN-SBOSHUFNSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.6523

> <EXACT_MASS>
418.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.14342751714531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2S,5R,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanal

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.986812879666671

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.071715256206257

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356601378684028

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.12489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,5R,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006894
     RDKit          3D
3a,7a-Dihydroxy-5b-cholestan-26-al
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.2533   -0.4562   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269    1.0120   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    1.4883   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012    2.6779   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    1.5805   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    1.3598   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.0673    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -0.3075    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -1.8282    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    0.3839    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.0991   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -0.7422   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.8830    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.9255    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.3210   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    1.4482    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    1.5581    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.2651    0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5056   -0.0852    2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    0.2934    0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1749    0.7001    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    1.3630   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242    0.8475   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    0.1061   -0.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6476   -0.3322   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233   -1.0283    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -1.0217   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -2.1946    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -2.1829   -0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2149   -2.3372   -1.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942   -0.7508   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -0.7302    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751   -1.0743   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    1.4854    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8331    0.8004   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    1.1868   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    2.6969   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.9445   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    1.7860    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002   -0.5166    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -0.6422   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    0.0205    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -2.2258   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -2.2460    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -2.2194    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    1.4867    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -0.7789   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.8015   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.7370   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -0.1164   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -1.8225    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.9575    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    0.6053   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    2.4191    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.2266    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.3239    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.8323   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    0.4494    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.1694    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.2343    2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887    0.6584    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    1.8028    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430    0.1110    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689    2.2510   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    1.7290   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    0.2726   -2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    1.7465   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0362    0.8610    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3617   -0.7603   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212   -1.9802   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -1.1064    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -1.1241   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -3.1193    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -1.9908    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -3.0395    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -1.5380   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18 10  1  0
 27 20  1  0
 18 13  1  0
 29 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  1
 30 76  1  0
M  END

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      29.892 -11.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.486 -14.741   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.706 -18.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.898 -16.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.475 -14.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.970 -13.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.049 -15.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.073 -18.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.210 -19.821   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.091 -20.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.013 -17.944   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.399 -19.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.320 -17.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.501 -22.650   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.167 -22.561   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.329 -11.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.397 -12.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.554 -15.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.809 -21.836   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.143 -21.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.127 -17.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.730 -19.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.064 -19.483   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.475 -21.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.423 -20.208   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.757 -20.297   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.679 -17.855   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.834 -11.411   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.836 -22.739   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      22.833 -22.472   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6    7                                                       
CONECT    6    5   17                                                       
CONECT    7    5   18                                                       
CONECT    8   21    9                                                       
CONECT    9    8   22                                                       
CONECT   10   12   20                                                       
CONECT   11   23   13                                                       
CONECT   12   10   26                                                       
CONECT   13   11   27                                                       
CONECT   14   20   19                                                       
CONECT   15   19   24                                                       
CONECT   16   17   28                                                       
CONECT   17    1    6   16                                                  
CONECT   18    2    7   21                                                  
CONECT   19   14   15   26                                                  
CONECT   20   10   14   29                                                  
CONECT   21    8   18   27                                                  
CONECT   22    9   25   27                                                  
CONECT   23   11   25   26                                                  
CONECT   24   15   25   30                                                  
CONECT   25   22   23   24                                                  
CONECT   26    3   12   19   23                                             
CONECT   27    4   13   21   22                                             
CONECT   28   16                                                            
CONECT   29   20                                                            
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0006894
HETATM    1  C1  UNL     1       7.253  -0.456  -0.234  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.127   1.012  -0.356  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.198   1.488  -1.331  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.301   2.678  -1.500  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.857   1.581  -0.851  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.601   1.360  -0.084  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.254  -0.067   0.044  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.925  -0.307   0.806  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.803  -1.828   0.804  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.783   0.384   0.144  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.582  -0.099  -1.276  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.195  -0.742  -1.326  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.195  -0.883   0.094  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.667  -0.926   0.354  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.362   0.321  -0.102  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.775   1.448   0.759  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.296   1.558   0.574  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.458   0.265   0.828  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.506  -0.085   2.277  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.835   0.293   0.112  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.175   0.700   1.534  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.449   1.363  -0.792  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.624   0.848  -1.563  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.591   0.106  -0.668  1.00  0.00           C  
HETATM   25  O2  UNL     1      -7.648  -0.332  -1.493  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.923  -1.028   0.035  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.442  -1.022  -0.268  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.735  -2.195   0.343  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.300  -2.183  -0.160  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.215  -2.337  -1.521  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.294  -0.751  -0.629  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.279  -0.730   0.859  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.575  -1.074  -0.818  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.403   1.485   0.637  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.833   0.800  -1.847  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.670   1.187  -1.905  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.949   2.697  -1.040  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.795   1.944  -0.604  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.715   1.786   0.951  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.000  -0.517   0.773  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.237  -0.642  -0.882  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.113   0.020   1.828  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.470  -2.226  -0.170  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.849  -2.246   0.929  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.257  -2.219   1.680  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.038   1.487   0.169  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.358  -0.779  -1.634  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.620   0.801  -1.931  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.272  -1.737  -1.856  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.437  -0.116  -1.951  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.222  -1.823   0.512  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.784  -0.957   1.479  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.163   0.605  -1.141  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.223   2.419   0.492  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.994   1.227   1.820  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.082   2.324   1.260  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.100   1.832  -0.483  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.364   0.449   2.756  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.270  -1.169   2.470  1.00  0.00           H  
HETATM   60  H30 UNL     1       1.386   0.234   2.829  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.289   0.658   1.659  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.937   1.803   1.594  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.643   0.111   2.284  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.769   2.251  -0.227  1.00  0.00           H  
HETATM   65  H35 UNL     1      -3.702   1.729  -1.543  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.353   0.273  -2.468  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.183   1.746  -1.939  1.00  0.00           H  
HETATM   68  H38 UNL     1      -7.036   0.861   0.025  1.00  0.00           H  
HETATM   69  H39 UNL     1      -8.362  -0.760  -0.952  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.321  -1.980  -0.425  1.00  0.00           H  
HETATM   71  H41 UNL     1      -6.150  -1.106   1.107  1.00  0.00           H  
HETATM   72  H42 UNL     1      -4.344  -1.124  -1.376  1.00  0.00           H  
HETATM   73  H43 UNL     1      -4.264  -3.119   0.123  1.00  0.00           H  
HETATM   74  H44 UNL     1      -3.658  -1.991   1.451  1.00  0.00           H  
HETATM   75  H45 UNL     1      -1.777  -3.040   0.321  1.00  0.00           H  
HETATM   76  H46 UNL     1      -2.447  -1.538  -2.040  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    5   34
CONECT    3    4    4   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   10   42
CONECT    9   43   44   45
CONECT   10   11   18   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   18   51
CONECT   14   15   29   52
CONECT   15   16   20   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19
CONECT   19   58   59   60
CONECT   20   21   22   27
CONECT   21   61   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   70   71
CONECT   27   28   72
CONECT   28   29   73   74
CONECT   29   30   75
CONECT   30   76
END

HMDB0006894
     RDKit          3D
3a,7a-Dihydroxy-5b-cholestan-26-al
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.2533   -0.4562   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269    1.0120   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    1.4883   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012    2.6779   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    1.5805   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    1.3598   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.0673    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -0.3075    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -1.8282    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    0.3839    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.0991   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -0.7422   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.8830    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.9255    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.3210   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    1.4482    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    1.5581    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.2651    0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5056   -0.0852    2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    0.2934    0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1749    0.7001    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    1.3630   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242    0.8475   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    0.1061   -0.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6476   -0.3322   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233   -1.0283    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -1.0217   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -2.1946    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -2.1829   -0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2149   -2.3372   -1.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942   -0.7508   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -0.7302    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751   -1.0743   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    1.4854    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8331    0.8004   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    1.1868   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492    2.6969   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.9445   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    1.7860    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002   -0.5166    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -0.6422   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    0.0205    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -2.2258   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -2.2460    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -2.2194    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    1.4867    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -0.7789   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.8015   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.7370   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -0.1164   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -1.8225    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.9575    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    0.6053   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    2.4191    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.2266    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.3239    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.8323   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    0.4494    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.1694    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.2343    2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887    0.6584    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    1.8028    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430    0.1110    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689    2.2510   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    1.7290   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    0.2726   -2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    1.7465   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0362    0.8610    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3617   -0.7603   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212   -1.9802   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -1.1064    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -1.1241   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -3.1193    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -1.9908    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -3.0395    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -1.5380   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18 10  1  0
 27 20  1  0
 18 13  1  0
 29 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  1
 30 76  1  0
M  END

Synonyms

Value	Source
3alpha,7alpha-Dihydroxy-5beta-cholestan-27-al	HMDB
5beta-Cholestan-27-al-3alpha,7alpha-diol	HMDB
5beta-Cholestane-3alpha,7alpha-diol-27-al	HMDB

Molecular Formula

C₂₇H₄₆O₃

Average Mass

418.6523

Monoisotopic Mass

418.344695338

IUPAC Name

6-[(2S,5R,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanal

Traditional Name

6-[(2S,5R,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanal

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C)C=O

InChI Identifier

InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18?,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1

InChI Key

YWGOKHMOJTZGBN-SBOSHUFNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

27-oxosteroid
26-oxosteroid
Dihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-alpha-hydroxysteroid
7-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0007 g/L	ALOGPS
logP	4.91	ALOGPS
logP	4.99	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	16.07	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.12 m³·mol⁻¹	ChemAxon
Polarizability	51.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmu-0339300000-0fd6122a26503368155c	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1120590000-71303e88e12ed44c4b56	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-0004900000-ca25d351c3a9b92dc296	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v59-2029300000-1c0f62a67ae4742259d1	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0103-1039000000-6831e5ba2d41d656a8e9	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0004900000-7e27ef5ddfd709cb4b8f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0009700000-011533bdc49b83a6066d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9007100000-dd7725ab58a61707d957	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001900000-533307303621a2503ba1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0005900000-9f688b3a77a79abcc6cd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0001900000-7c170a7ab1413b313dce	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-2103900000-f873024c14cbeb7d6b07	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0089-5119100000-1c609480a256fe41f4dd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066s-9530000000-e723274715d0b31199dd	2021-09-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191961	4-trimethylaminobutyraldehyde dehydrogenase	Unknown	P49189	Homo sapiens
MMDBp0191963	Alpha-aminoadipic semialdehyde dehydrogenase	Unknown	P49419	Homo sapiens
MMDBp0191964	Aldehyde dehydrogenase family 1 member A3	Unknown	P47895	Homo sapiens
MMDBp0191965	Aldehyde dehydrogenase, mitochondrial	Unknown	P05091	Homo sapiens
MMDBp0191966	Fatty aldehyde dehydrogenase	Unknown	P51648	Homo sapiens
MMDBp0191967	Aldehyde dehydrogenase X, mitochondrial	Unknown	P30837	Homo sapiens
MMDBp0192400	Alcohol dehydrogenase class-3	Unknown	P11766	Homo sapiens
MMDBp0192402	Alcohol dehydrogenase 1B	Unknown	P00325	Homo sapiens
MMDBp0192403	Alcohol dehydrogenase class 4 mu/sigma chain	Unknown	P40394	Homo sapiens
MMDBp0192404	Alcohol dehydrogenase 1A	Unknown	P07327	Homo sapiens
MMDBp0192405	Alcohol dehydrogenase 6	Unknown	P28332	Homo sapiens
MMDBp0192406	Alcohol dehydrogenase 1C	Unknown	P00326	Homo sapiens
MMDBp0192648	Sterol 26-hydroxylase, mitochondrial	Unknown	Q02318	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001855	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0001856	3a,7a-Dihydroxy-5b-cholestan-26-al	3a,7a-Dihydroxycoprostanic acid	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894
MMDBr0002665	3a,7a-Dihydroxy-5b-cholestan-26-al	3a,7a-Dihydroxycoprostanic acid	aldehyde dehydrogenase 1 family, member B1	VMH	11182138 8155713 9538213
MMDBr0002693	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	Not Available	VMH	5487878 6338006 6379302
MMDBr0004052	5Beta-Cholestane-3Alpha,7Alpha,27-Triol	3a,7a-Dihydroxy-5b-cholestan-26-al	Not Available	VMH	9660774
MMDBr0004053	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9660774
MMDBr0004056	3a,7a-Dihydroxy-5b-cholestan-26-al	3a,7a-Dihydroxycoprostanic acid	Not Available	VMH	9660774
MMDBr0004057	3a,7a-Dihydroxy-5b-cholestan-26-al	3a,7a-Dihydroxycoprostanic acid	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	9660774
MMDBr0009557	3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	3a,7a-Dihydroxy-5b-cholestan-26-al	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	210	Human feces; Pig ; Human ; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	118	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Metabolic reconstruction
Bacteria	Actinobacteria	78	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	28	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	3	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	2		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006894

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024141

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05445

BioCyc ID

Not Available

BiGG ID

45826

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477906

PDB ID

Not Available

ChEBI ID

27428

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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. doi: 10.1242/jeb.204.10.1673. [PubMed:11316487 ]
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 ]
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. doi: 10.1152/ajpgi.00417.2002. [PubMed:12576301 ]
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. doi: 10.1161/01.ATV.0000178994.21828.a7. Epub 2005 Jul 21. [PubMed:16037564 ]

Showing metabocard for 3a,7a-Dihydroxy-5b-cholestan-26-al (MMDBc0047962)

MOL for #<Metabolite:0x0000556b6afc5118>

3D MOL for #<Metabolite:0x0000556b6afc5118>

3D SDF for #<Metabolite:0x0000556b6afc5118>

3D-SDF for #<Metabolite:0x0000556b6afc5118>

PDB for #<Metabolite:0x0000556b6afc5118>

3D PDB for #<Metabolite:0x0000556b6afc5118>

SMILES for #<Metabolite:0x0000556b6afc5118>

INCHI for #<Metabolite:0x0000556b6afc5118>

Structure for #<Metabolite:0x0000556b6afc5118>

3D Structure for #<Metabolite:0x0000556b6afc5118>