Hmdb loader

Showing metabocard for (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA (HMDB0062224)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:35:05 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062224
Secondary Accession Numbers
  • HMDB62224
Metabolite Identification
Common Name(24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA
Description(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA, also known as (24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestanoyl-CoA, belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Thus, (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA is considered to be a fatty ester lipid molecule (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866282
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062224 ((24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA)


  Mrv1652303161704352D          

 96102  0  0  1  0            999 V2000
    5.7069   -1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4214   -2.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -4.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516   -4.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516   -5.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -5.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5661   -5.7430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5661   -4.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805   -5.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5661   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3911   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5661   -7.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805   -7.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805   -8.6305    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1055   -8.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555   -8.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805   -9.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950   -9.8680    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4075   -9.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5825  -10.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095  -10.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095  -11.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4240  -11.5180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7321  -11.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1776  -11.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7297  -11.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1790  -12.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5501  -11.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9626  -10.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7696  -11.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8559  -11.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5233  -12.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2770  -12.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4371  -13.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6834  -13.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0159  -13.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1022  -12.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3172  -12.5100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7980  -13.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6527  -13.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5102  -12.3385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1233  -11.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8971  -12.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1125  -12.6356    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3674  -11.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8575  -13.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3279  -12.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9699   -2.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7173   -1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202   -2.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0612   -3.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2964   -1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7655   -0.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3583   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0144   -0.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 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
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 47 56  1  0  0  0  0
 50 56  1  0  0  0  0
 45 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  6  0  0  0
 57 60  1  0  0  0  0
 42 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 67  2  1  1  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  6  0  0  0
 71 73  1  0  0  0  0
 73 74  1  1  0  0  0
 73 75  1  0  0  0  0
 75 76  1  1  0  0  0
 75 77  1  6  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  1  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  1  0  0  0
 82 84  1  6  0  0  0
 82 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 79 87  1  0  0  0  0
 87 88  1  1  0  0  0
 87 89  1  0  0  0  0
 73 89  1  0  0  0  0
 89 90  1  6  0  0  0
 89 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  1  0  0  0
 92 94  1  6  0  0  0
 92 95  1  0  0  0  0
 67 95  1  0  0  0  0
 71 95  1  0  0  0  0
 95 96  1  1  0  0  0
M  END
Download

3D MOL for HMDB0062224 ((24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA)

HMDB0062224
     RDKit          3D
(24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA
160166  0  0  0  0  0  0  0  0999 V2000
   -7.4914   -2.1856    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439   -0.7926    1.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9888   -0.2165    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -0.9834    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432   -1.3154    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1428   -2.0396   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -0.4193   -0.6697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0194   -1.2378   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    0.8175   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099    0.9633   -0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    2.1430   -2.0283 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    1.8979   -2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    2.0194   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    1.7995   -1.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.9201   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.9004   -2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.1110   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    0.0531    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -0.1430   -0.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -0.0155    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738   -0.2370   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    0.3475    1.6001 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6763    1.5580    1.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -0.6179    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -1.9894    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -0.0878    3.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -0.7674    2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188    0.4314    2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323    0.2189    1.6990 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1997   -0.5015    2.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016    1.7547    1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5459   -0.6803    0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1534   -1.0637   -0.0754 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.6109   -2.2306    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1466   -1.5842   -1.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551    0.2666    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2151    0.1062    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0244    1.3878    0.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1097    1.3596    1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2700    1.4421    1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0529    0.2228    1.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9299   -0.1120    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4645   -1.3101    1.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9402   -1.7570    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1535   -2.9178   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0626   -3.9284    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4457   -3.0552   -1.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5723   -2.0834   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3734   -0.9606   -0.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0551   -0.7802    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9651    1.9160   -0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2606    3.2801   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4805    1.7678   -0.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8745    2.9545   -0.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9355    2.6827   -2.2924 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.1526    3.8359   -3.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4436    1.2568   -3.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017    2.5178   -1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    0.0430    1.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2152    1.4981    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5992    2.0835    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5504    0.9573    0.7755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7370    1.0336   -0.1080 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5006   -0.2531   -0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6717   -1.4730   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4687   -1.4688    0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9836   -1.4658    2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6571   -0.2621    0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3090   -0.3554   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5166   -0.2709   -1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8863   -0.1092   -2.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3263   -1.5227   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2471   -1.6838   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2426   -0.5622   -0.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.5527   -0.1357    1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8737    0.5672   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4173    0.9222   -0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1178    1.6700    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6885    2.0953    0.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4224    2.2987    1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684   -2.6011    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -2.2189    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -2.8853    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -0.8924   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993   -0.3717    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    0.8585    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284   -1.8833    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -0.3466    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -2.2133    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -1.5821   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -0.2395   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -0.7628   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -2.2928   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -1.2081   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    2.6825   -3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    0.9153   -3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.3303   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    3.0531   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    1.2264   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -1.1416   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.1044   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.0954    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -0.6378    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    0.1872   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    0.6234    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    2.1474    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -2.0273    3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -2.6629    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -2.3860    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -0.8839    4.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    0.8146    4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    0.2553    4.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -1.1403    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996   -1.5395    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075    2.1760    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   -0.9426   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -0.7785    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7952   -0.0503    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3351    2.2086    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9110    2.2274    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1919    0.4588    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0150   -4.0162   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7359   -4.5919    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0387   -2.2729   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    1.4051   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5509    3.8482   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1631    0.9705   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.5518   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9590    1.6180   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693    0.1242    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    2.0443    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7375    1.5531   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7368    2.5899   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7701    2.8656    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8731    0.8546    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5126    1.3811   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0732   -0.2531    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2913   -2.3313    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2454   -1.6849   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9176   -2.3791    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4111   -1.1320    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0971    0.0166   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2312   -1.4570   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3637    0.0724   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6464    0.9505   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7039   -0.3795   -3.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0737   -0.7998   -2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7254   -2.4291   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0066   -1.4364   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7003   -1.7652    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7347   -2.6938   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2015   -1.0057   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3449    0.4345    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4308    1.4699   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2004    0.4071   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2970    1.6938   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7243    2.6196    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5197    1.1457    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5389    3.0741   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2407    2.1665    2.3751 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  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 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  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
  2 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  6
 64 70  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 53 38  1  0
 68 59  1  0
 77 70  1  0
 50 41  1  0
 68 62  1  0
 50 44  1  0
 79 63  1  0
  1 81  1  0
  1 82  1  0
  1 83  1  0
  2 84  1  6
  3 85  1  0
  3 86  1  0
  4 87  1  0
  4 88  1  0
  5 89  1  1
  6 90  1  0
  7 91  1  1
  8 92  1  0
  8 93  1  0
  8 94  1  0
 12 95  1  0
 12 96  1  0
 13 97  1  0
 13 98  1  0
 16 99  1  0
 17100  1  0
 17101  1  0
 18102  1  0
 18103  1  0
 21104  1  0
 22105  1  1
 23106  1  0
 25107  1  0
 25108  1  0
 25109  1  0
 26110  1  0
 26111  1  0
 26112  1  0
 27113  1  0
 27114  1  0
 31115  1  0
 35116  1  0
 37117  1  0
 37118  1  0
 38119  1  1
 40120  1  1
 42121  1  0
 46122  1  0
 46123  1  0
 48124  1  0
 51125  1  6
 52126  1  0
 53127  1  6
 57128  1  0
 58129  1  0
 59130  1  1
 60131  1  0
 60132  1  0
 61133  1  0
 61134  1  0
 62135  1  1
 63136  1  6
 64137  1  1
 65138  1  0
 65139  1  0
 66140  1  1
 67141  1  0
 69142  1  0
 69143  1  0
 69144  1  0
 71145  1  0
 71146  1  0
 71147  1  0
 72148  1  0
 72149  1  0
 73150  1  0
 73151  1  0
 74152  1  6
 75153  1  0
 76154  1  0
 76155  1  0
 77156  1  6
 78157  1  0
 78158  1  0
 79159  1  6
 80160  1  0
M  END
Download

3D SDF for HMDB0062224 ((24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA)


  Mrv1652303161704352D          

 96102  0  0  1  0            999 V2000
    5.7069   -1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4214   -2.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -4.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516   -4.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516   -5.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -5.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5661   -5.7430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5661   -4.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805   -5.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5661   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3911   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5661   -7.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805   -7.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805   -8.6305    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1055   -8.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555   -8.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805   -9.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950   -9.8680    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4075   -9.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5825  -10.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095  -10.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095  -11.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4240  -11.5180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7321  -11.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1776  -11.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7297  -11.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1790  -12.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5501  -11.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9626  -10.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7696  -11.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8559  -11.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5233  -12.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2770  -12.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4371  -13.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6834  -13.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0159  -13.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1022  -12.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3172  -12.5100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7980  -13.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6527  -13.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5102  -12.3385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1233  -11.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8971  -12.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1125  -12.6356    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3674  -11.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8575  -13.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3279  -12.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9699   -2.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7173   -1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202   -2.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0612   -3.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2964   -1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7655   -0.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3583   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0144   -0.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 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
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 47 56  1  0  0  0  0
 50 56  1  0  0  0  0
 45 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  6  0  0  0
 57 60  1  0  0  0  0
 42 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 67  2  1  1  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  6  0  0  0
 71 73  1  0  0  0  0
 73 74  1  1  0  0  0
 73 75  1  0  0  0  0
 75 76  1  1  0  0  0
 75 77  1  6  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  1  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  1  0  0  0
 82 84  1  6  0  0  0
 82 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 79 87  1  0  0  0  0
 87 88  1  1  0  0  0
 87 89  1  0  0  0  0
 73 89  1  0  0  0  0
 89 90  1  6  0  0  0
 89 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  1  0  0  0
 92 94  1  6  0  0  0
 92 95  1  0  0  0  0
 67 95  1  0  0  0  0
 71 95  1  0  0  0  0
 95 96  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062224

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CC[C@@]([H])(O)[C@@]([H])(C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1

> <INCHI_KEY>
PXHZOQNODUPJKC-MTLGCJAASA-N

> <FORMULA>
C48H80N7O21P3S

> <MOLECULAR_WEIGHT>
1216.18

> <EXACT_MASS>
1215.434084792

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
119.82793268494864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-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)-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.338518631869618

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.891682089727507

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201992590827949

> <JCHEM_PKA_STRONGEST_BASIC>
4.160466159759689

> <JCHEM_POLAR_SURFACE_AREA>
451.53000000000003

> <JCHEM_REFRACTIVITY>
286.68899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062224 ((24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA)

HMDB0062224
     RDKit          3D
(24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA
160166  0  0  0  0  0  0  0  0999 V2000
   -7.4914   -2.1856    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439   -0.7926    1.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9888   -0.2165    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -0.9834    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432   -1.3154    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1428   -2.0396   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -0.4193   -0.6697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0194   -1.2378   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    0.8175   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099    0.9633   -0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    2.1430   -2.0283 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    1.8979   -2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    2.0194   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    1.7995   -1.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.9201   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.9004   -2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.1110   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    0.0531    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -0.1430   -0.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -0.0155    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738   -0.2370   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    0.3475    1.6001 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6763    1.5580    1.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -0.6179    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -1.9894    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -0.0878    3.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -0.7674    2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188    0.4314    2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323    0.2189    1.6990 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1997   -0.5015    2.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016    1.7547    1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5459   -0.6803    0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1534   -1.0637   -0.0754 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.6109   -2.2306    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1466   -1.5842   -1.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551    0.2666    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2151    0.1062    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0244    1.3878    0.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1097    1.3596    1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2700    1.4421    1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0529    0.2228    1.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9299   -0.1120    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4645   -1.3101    1.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9402   -1.7570    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1535   -2.9178   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0626   -3.9284    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4457   -3.0552   -1.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5723   -2.0834   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3734   -0.9606   -0.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0551   -0.7802    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9651    1.9160   -0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2606    3.2801   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4805    1.7678   -0.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8745    2.9545   -0.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9355    2.6827   -2.2924 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.1526    3.8359   -3.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4436    1.2568   -3.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017    2.5178   -1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    0.0430    1.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2152    1.4981    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5992    2.0835    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5504    0.9573    0.7755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7370    1.0336   -0.1080 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5006   -0.2531   -0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6717   -1.4730   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4687   -1.4688    0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9836   -1.4658    2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6571   -0.2621    0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3090   -0.3554   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5166   -0.2709   -1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8863   -0.1092   -2.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3263   -1.5227   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2471   -1.6838   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2426   -0.5622   -0.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.5527   -0.1357    1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8737    0.5672   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4173    0.9222   -0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1178    1.6700    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6885    2.0953    0.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4224    2.2987    1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684   -2.6011    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -2.2189    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -2.8853    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -0.8924   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993   -0.3717    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    0.8585    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284   -1.8833    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -0.3466    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -2.2133    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -1.5821   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -0.2395   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -0.7628   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -2.2928   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -1.2081   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    2.6825   -3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    0.9153   -3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.3303   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    3.0531   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    1.2264   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -1.1416   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.1044   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.0954    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -0.6378    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    0.1872   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    0.6234    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    2.1474    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -2.0273    3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -2.6629    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -2.3860    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -0.8839    4.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    0.8146    4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    0.2553    4.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -1.1403    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996   -1.5395    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075    2.1760    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   -0.9426   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -0.7785    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7952   -0.0503    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3351    2.2086    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9110    2.2274    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1919    0.4588    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0150   -4.0162   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7359   -4.5919    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0387   -2.2729   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    1.4051   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5509    3.8482   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1631    0.9705   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.5518   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9590    1.6180   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693    0.1242    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    2.0443    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7375    1.5531   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7368    2.5899   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7701    2.8656    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8731    0.8546    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5126    1.3811   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0732   -0.2531    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2913   -2.3313    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2454   -1.6849   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9176   -2.3791    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4111   -1.1320    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0971    0.0166   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2312   -1.4570   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3637    0.0724   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6464    0.9505   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7039   -0.3795   -3.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0737   -0.7998   -2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7254   -2.4291   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0066   -1.4364   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7003   -1.7652    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7347   -2.6938   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2015   -1.0057   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3449    0.4345    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4308    1.4699   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2004    0.4071   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2970    1.6938   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7243    2.6196    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5197    1.1457    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5389    3.0741   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2407    2.1665    2.3751 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  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 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  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
  2 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  6
 64 70  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 53 38  1  0
 68 59  1  0
 77 70  1  0
 50 41  1  0
 68 62  1  0
 50 44  1  0
 79 63  1  0
  1 81  1  0
  1 82  1  0
  1 83  1  0
  2 84  1  6
  3 85  1  0
  3 86  1  0
  4 87  1  0
  4 88  1  0
  5 89  1  1
  6 90  1  0
  7 91  1  1
  8 92  1  0
  8 93  1  0
  8 94  1  0
 12 95  1  0
 12 96  1  0
 13 97  1  0
 13 98  1  0
 16 99  1  0
 17100  1  0
 17101  1  0
 18102  1  0
 18103  1  0
 21104  1  0
 22105  1  1
 23106  1  0
 25107  1  0
 25108  1  0
 25109  1  0
 26110  1  0
 26111  1  0
 26112  1  0
 27113  1  0
 27114  1  0
 31115  1  0
 35116  1  0
 37117  1  0
 37118  1  0
 38119  1  1
 40120  1  1
 42121  1  0
 46122  1  0
 46123  1  0
 48124  1  0
 51125  1  6
 52126  1  0
 53127  1  6
 57128  1  0
 58129  1  0
 59130  1  1
 60131  1  0
 60132  1  0
 61133  1  0
 61134  1  0
 62135  1  1
 63136  1  6
 64137  1  1
 65138  1  0
 65139  1  0
 66140  1  1
 67141  1  0
 69142  1  0
 69143  1  0
 69144  1  0
 71145  1  0
 71146  1  0
 71147  1  0
 72148  1  0
 72149  1  0
 73150  1  0
 73151  1  0
 74152  1  6
 75153  1  0
 76154  1  0
 76155  1  0
 77156  1  6
 78157  1  0
 78158  1  0
 79159  1  6
 80160  1  0
M  END
Download

PDB for HMDB0062224 ((24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA)

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0      10.653  -2.250   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      11.987  -4.560   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      13.320  -5.330   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.654  -3.020   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      13.320  -2.250   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      14.654  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.988  -5.330   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      17.321  -3.020   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      18.655  -3.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.989  -3.020   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      21.322  -3.790   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.989  -6.100   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.656  -6.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.656  -7.640   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      23.990  -8.410   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      23.990  -9.950   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.656 -10.720   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.323 -10.720   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      25.323  -9.180   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0      26.657  -9.950   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      25.323 -12.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.863 -12.260   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.783 -12.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.323 -13.800   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      26.657 -14.570   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      26.657 -16.110   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      28.197 -16.110   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      25.117 -16.110   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      26.657 -17.650   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      27.991 -18.420   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      28.761 -17.087   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      27.221 -19.754   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      29.324 -19.190   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      29.324 -20.730   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.658 -21.500   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      29.366 -22.339   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      32.065 -20.874   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      33.095 -22.018   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      33.934 -23.310   0.000  0.00  0.00           H+0
HETATM   47  N   UNK     0      34.627 -21.857   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      35.397 -20.524   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      36.903 -20.844   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      37.064 -22.375   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.310 -23.281   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      39.717 -22.654   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      38.149 -24.812   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      36.742 -25.439   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      35.496 -24.533   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      35.657 -23.002   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.325 -23.352   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      31.356 -24.549   0.000  0.00  0.00           H+0
HETATM   59  O   UNK     0      32.952 -24.759   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      30.819 -23.032   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      31.963 -22.001   0.000  0.00  0.00           H+0
HETATM   62  O   UNK     0      29.675 -24.062   0.000  0.00  0.00           O+0
HETATM   63  P   UNK     0      28.210 -23.586   0.000  0.00  0.00           P+0
HETATM   64  O   UNK     0      28.686 -22.122   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      27.734 -25.051   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      26.745 -23.111   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0       9.277  -4.629   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0       5.072  -2.844   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   74  H   UNK     0       4.518  -5.453   0.000  0.00  0.00           H+0
HETATM   75  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0       1.981  -6.277   0.000  0.00  0.00           H+0
HETATM   77  O   UNK     0       3.487  -6.597   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0       0.553  -1.883   0.000  0.00  0.00           H+0
HETATM   81  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   83  H   UNK     0      -1.429  -0.098   0.000  0.00  0.00           H+0
HETATM   84  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   90  H   UNK     0       2.535  -3.668   0.000  0.00  0.00           H+0
HETATM   91  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   93  H   UNK     0       5.627  -0.235   0.000  0.00  0.00           H+0
HETATM   94  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   67                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   60                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47   57                                             
CONECT   46   45                                                            
CONECT   47   45   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   47   50                                                  
CONECT   57   45   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   42   61   62                                             
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63                                                            
CONECT   67    2   68   69   95                                             
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73   95                                             
CONECT   72   71                                                            
CONECT   73   71   74   75   89                                             
CONECT   74   73                                                            
CONECT   75   73   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75   79                                                       
CONECT   79   78   80   81   87                                             
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83   84   85                                             
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   82   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   79   88   89                                             
CONECT   88   87                                                            
CONECT   89   87   73   90   91                                             
CONECT   90   89                                                            
CONECT   91   89   92                                                       
CONECT   92   91   93   94   95                                             
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   92   67   71   96                                             
CONECT   96   95                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  204    0
END
Download

3D PDB for HMDB0062224 ((24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA)

COMPND    HMDB0062224
HETATM    1  C1  UNL     1      -7.491  -2.186   1.575  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.244  -0.793   1.047  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.989  -0.216   1.669  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.758  -0.983   1.437  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.243  -1.315   0.117  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.143  -2.040  -0.689  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.363  -0.419  -0.670  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.019  -1.238  -1.966  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.026   0.817  -1.091  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.210   0.963  -0.773  1.00  0.00           O  
HETATM   11  S1  UNL     1      -3.303   2.143  -2.028  1.00  0.00           S  
HETATM   12  C9  UNL     1      -1.643   1.898  -2.533  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.668   2.019  -1.355  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.625   1.799  -1.886  1.00  0.00           N  
HETATM   15  C11 UNL     1       1.439   0.920  -1.569  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.676   0.900  -2.247  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.246  -0.111  -0.553  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.412   0.053   0.442  1.00  0.00           C  
HETATM   19  N2  UNL     1       3.624  -0.143  -0.313  1.00  0.00           N  
HETATM   20  C14 UNL     1       4.808  -0.016   0.191  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.874  -0.237  -0.664  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.946   0.348   1.600  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.676   1.558   1.633  1.00  0.00           O  
HETATM   24  C16 UNL     1       5.681  -0.618   2.461  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.038  -1.989   2.495  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.569  -0.088   3.899  1.00  0.00           C  
HETATM   27  C19 UNL     1       7.110  -0.767   2.064  1.00  0.00           C  
HETATM   28  O6  UNL     1       7.819   0.431   2.134  1.00  0.00           O  
HETATM   29  P1  UNL     1       9.432   0.219   1.699  1.00  0.00           P  
HETATM   30  O7  UNL     1      10.200  -0.502   2.805  1.00  0.00           O  
HETATM   31  O8  UNL     1      10.102   1.755   1.424  1.00  0.00           O  
HETATM   32  O9  UNL     1       9.546  -0.680   0.292  1.00  0.00           O  
HETATM   33  P2  UNL     1      11.153  -1.064  -0.075  1.00  0.00           P  
HETATM   34  O10 UNL     1      11.611  -2.231   0.761  1.00  0.00           O  
HETATM   35  O11 UNL     1      11.147  -1.584  -1.706  1.00  0.00           O  
HETATM   36  O12 UNL     1      12.155   0.267   0.039  1.00  0.00           O  
HETATM   37  C20 UNL     1      13.215   0.106   0.916  1.00  0.00           C  
HETATM   38  C21 UNL     1      14.024   1.388   0.908  1.00  0.00           C  
HETATM   39  O13 UNL     1      15.110   1.360   1.746  1.00  0.00           O  
HETATM   40  C22 UNL     1      16.270   1.442   1.020  1.00  0.00           C  
HETATM   41  N3  UNL     1      17.053   0.223   1.062  1.00  0.00           N  
HETATM   42  C23 UNL     1      17.930  -0.112   2.025  1.00  0.00           C  
HETATM   43  N4  UNL     1      18.465  -1.310   1.731  1.00  0.00           N  
HETATM   44  C24 UNL     1      17.940  -1.757   0.584  1.00  0.00           C  
HETATM   45  C25 UNL     1      18.153  -2.918  -0.138  1.00  0.00           C  
HETATM   46  N5  UNL     1      19.063  -3.928   0.271  1.00  0.00           N  
HETATM   47  N6  UNL     1      17.446  -3.055  -1.276  1.00  0.00           N  
HETATM   48  C26 UNL     1      16.572  -2.083  -1.669  1.00  0.00           C  
HETATM   49  N7  UNL     1      16.373  -0.961  -0.960  1.00  0.00           N  
HETATM   50  C27 UNL     1      17.055  -0.780   0.178  1.00  0.00           C  
HETATM   51  C28 UNL     1      15.965   1.916  -0.359  1.00  0.00           C  
HETATM   52  O14 UNL     1      16.261   3.280  -0.494  1.00  0.00           O  
HETATM   53  C29 UNL     1      14.481   1.768  -0.464  1.00  0.00           C  
HETATM   54  O15 UNL     1      13.875   2.954  -0.908  1.00  0.00           O  
HETATM   55  P3  UNL     1      12.935   2.683  -2.292  1.00  0.00           P  
HETATM   56  O16 UNL     1      13.153   3.836  -3.277  1.00  0.00           O  
HETATM   57  O17 UNL     1      13.444   1.257  -3.064  1.00  0.00           O  
HETATM   58  O18 UNL     1      11.302   2.518  -1.921  1.00  0.00           O  
HETATM   59  C30 UNL     1      -8.466   0.043   1.301  1.00  0.00           C  
HETATM   60  C31 UNL     1      -8.215   1.498   0.826  1.00  0.00           C  
HETATM   61  C32 UNL     1      -9.599   2.084   0.679  1.00  0.00           C  
HETATM   62  C33 UNL     1     -10.550   0.957   0.775  1.00  0.00           C  
HETATM   63  C34 UNL     1     -11.737   1.034  -0.108  1.00  0.00           C  
HETATM   64  C35 UNL     1     -12.501  -0.253  -0.046  1.00  0.00           C  
HETATM   65  C36 UNL     1     -11.672  -1.473  -0.130  1.00  0.00           C  
HETATM   66  C37 UNL     1     -10.469  -1.469   0.837  1.00  0.00           C  
HETATM   67  O19 UNL     1     -10.984  -1.466   2.102  1.00  0.00           O  
HETATM   68  C38 UNL     1      -9.657  -0.262   0.469  1.00  0.00           C  
HETATM   69  C39 UNL     1      -9.309  -0.355  -0.978  1.00  0.00           C  
HETATM   70  C40 UNL     1     -13.517  -0.271  -1.164  1.00  0.00           C  
HETATM   71  C41 UNL     1     -12.886  -0.109  -2.536  1.00  0.00           C  
HETATM   72  C42 UNL     1     -14.326  -1.523  -1.193  1.00  0.00           C  
HETATM   73  C43 UNL     1     -15.247  -1.684  -0.004  1.00  0.00           C  
HETATM   74  C44 UNL     1     -16.243  -0.562  -0.048  1.00  0.00           C  
HETATM   75  O20 UNL     1     -16.553  -0.136   1.254  1.00  0.00           O  
HETATM   76  C45 UNL     1     -15.874   0.567  -0.957  1.00  0.00           C  
HETATM   77  C46 UNL     1     -14.417   0.922  -0.952  1.00  0.00           C  
HETATM   78  C47 UNL     1     -14.118   1.670   0.330  1.00  0.00           C  
HETATM   79  C48 UNL     1     -12.688   2.095   0.467  1.00  0.00           C  
HETATM   80  O21 UNL     1     -12.422   2.299   1.819  1.00  0.00           O  
HETATM   81  H1  UNL     1      -6.568  -2.601   2.066  1.00  0.00           H  
HETATM   82  H2  UNL     1      -8.347  -2.219   2.269  1.00  0.00           H  
HETATM   83  H3  UNL     1      -7.686  -2.885   0.742  1.00  0.00           H  
HETATM   84  H4  UNL     1      -7.075  -0.892  -0.057  1.00  0.00           H  
HETATM   85  H5  UNL     1      -6.199  -0.372   2.818  1.00  0.00           H  
HETATM   86  H6  UNL     1      -5.906   0.859   1.626  1.00  0.00           H  
HETATM   87  H7  UNL     1      -4.728  -1.883   2.152  1.00  0.00           H  
HETATM   88  H8  UNL     1      -3.920  -0.347   1.941  1.00  0.00           H  
HETATM   89  H9  UNL     1      -3.479  -2.213   0.356  1.00  0.00           H  
HETATM   90  H10 UNL     1      -5.300  -1.582  -1.550  1.00  0.00           H  
HETATM   91  H11 UNL     1      -2.442  -0.240  -0.093  1.00  0.00           H  
HETATM   92  H12 UNL     1      -3.582  -0.763  -2.768  1.00  0.00           H  
HETATM   93  H13 UNL     1      -3.296  -2.293  -1.806  1.00  0.00           H  
HETATM   94  H14 UNL     1      -1.924  -1.208  -2.046  1.00  0.00           H  
HETATM   95  H15 UNL     1      -1.381   2.682  -3.304  1.00  0.00           H  
HETATM   96  H16 UNL     1      -1.502   0.915  -3.043  1.00  0.00           H  
HETATM   97  H17 UNL     1      -0.886   1.330  -0.544  1.00  0.00           H  
HETATM   98  H18 UNL     1      -0.784   3.053  -0.916  1.00  0.00           H  
HETATM   99  H19 UNL     1       2.725   1.226  -3.223  1.00  0.00           H  
HETATM  100  H20 UNL     1       1.376  -1.142  -0.973  1.00  0.00           H  
HETATM  101  H21 UNL     1       0.297  -0.104  -0.022  1.00  0.00           H  
HETATM  102  H22 UNL     1       2.398   1.095   0.803  1.00  0.00           H  
HETATM  103  H23 UNL     1       2.312  -0.638   1.294  1.00  0.00           H  
HETATM  104  H24 UNL     1       5.973   0.187  -1.570  1.00  0.00           H  
HETATM  105  H25 UNL     1       3.949   0.623   2.033  1.00  0.00           H  
HETATM  106  H26 UNL     1       5.329   2.147   0.894  1.00  0.00           H  
HETATM  107  H27 UNL     1       4.191  -2.027   3.217  1.00  0.00           H  
HETATM  108  H28 UNL     1       5.813  -2.663   2.955  1.00  0.00           H  
HETATM  109  H29 UNL     1       4.807  -2.386   1.501  1.00  0.00           H  
HETATM  110  H30 UNL     1       5.737  -0.884   4.627  1.00  0.00           H  
HETATM  111  H31 UNL     1       6.185   0.815   4.027  1.00  0.00           H  
HETATM  112  H32 UNL     1       4.500   0.255   4.008  1.00  0.00           H  
HETATM  113  H33 UNL     1       7.170  -1.140   1.036  1.00  0.00           H  
HETATM  114  H34 UNL     1       7.600  -1.540   2.701  1.00  0.00           H  
HETATM  115  H35 UNL     1      10.408   2.176   2.264  1.00  0.00           H  
HETATM  116  H36 UNL     1      10.600  -0.943  -2.226  1.00  0.00           H  
HETATM  117  H37 UNL     1      13.843  -0.779   0.695  1.00  0.00           H  
HETATM  118  H38 UNL     1      12.795  -0.050   1.927  1.00  0.00           H  
HETATM  119  H39 UNL     1      13.335   2.209   1.267  1.00  0.00           H  
HETATM  120  H40 UNL     1      16.911   2.227   1.517  1.00  0.00           H  
HETATM  121  H41 UNL     1      18.192   0.459   2.907  1.00  0.00           H  
HETATM  122  H42 UNL     1      20.015  -4.016  -0.131  1.00  0.00           H  
HETATM  123  H43 UNL     1      18.736  -4.592   1.004  1.00  0.00           H  
HETATM  124  H44 UNL     1      16.039  -2.273  -2.601  1.00  0.00           H  
HETATM  125  H45 UNL     1      16.522   1.405  -1.165  1.00  0.00           H  
HETATM  126  H46 UNL     1      15.551   3.848  -0.112  1.00  0.00           H  
HETATM  127  H47 UNL     1      14.163   0.971  -1.164  1.00  0.00           H  
HETATM  128  H48 UNL     1      12.770   0.552  -3.032  1.00  0.00           H  
HETATM  129  H49 UNL     1      10.959   1.618  -2.124  1.00  0.00           H  
HETATM  130  H50 UNL     1      -8.669   0.124   2.380  1.00  0.00           H  
HETATM  131  H51 UNL     1      -7.596   2.044   1.552  1.00  0.00           H  
HETATM  132  H52 UNL     1      -7.737   1.553  -0.141  1.00  0.00           H  
HETATM  133  H53 UNL     1      -9.737   2.590  -0.298  1.00  0.00           H  
HETATM  134  H54 UNL     1      -9.770   2.866   1.471  1.00  0.00           H  
HETATM  135  H55 UNL     1     -10.873   0.855   1.830  1.00  0.00           H  
HETATM  136  H56 UNL     1     -11.513   1.381  -1.135  1.00  0.00           H  
HETATM  137  H57 UNL     1     -13.073  -0.253   0.899  1.00  0.00           H  
HETATM  138  H58 UNL     1     -12.291  -2.331   0.217  1.00  0.00           H  
HETATM  139  H59 UNL     1     -11.245  -1.685  -1.124  1.00  0.00           H  
HETATM  140  H60 UNL     1      -9.918  -2.379   0.588  1.00  0.00           H  
HETATM  141  H61 UNL     1     -10.411  -1.132   2.805  1.00  0.00           H  
HETATM  142  H62 UNL     1     -10.097   0.017  -1.665  1.00  0.00           H  
HETATM  143  H63 UNL     1      -9.231  -1.457  -1.229  1.00  0.00           H  
HETATM  144  H64 UNL     1      -8.364   0.072  -1.292  1.00  0.00           H  
HETATM  145  H65 UNL     1     -12.646   0.950  -2.773  1.00  0.00           H  
HETATM  146  H66 UNL     1     -13.704  -0.379  -3.267  1.00  0.00           H  
HETATM  147  H67 UNL     1     -12.074  -0.800  -2.747  1.00  0.00           H  
HETATM  148  H68 UNL     1     -13.725  -2.429  -1.385  1.00  0.00           H  
HETATM  149  H69 UNL     1     -15.007  -1.436  -2.085  1.00  0.00           H  
HETATM  150  H70 UNL     1     -14.700  -1.765   0.957  1.00  0.00           H  
HETATM  151  H71 UNL     1     -15.735  -2.694  -0.136  1.00  0.00           H  
HETATM  152  H72 UNL     1     -17.201  -1.006  -0.449  1.00  0.00           H  
HETATM  153  H73 UNL     1     -17.345   0.434   1.187  1.00  0.00           H  
HETATM  154  H74 UNL     1     -16.431   1.470  -0.602  1.00  0.00           H  
HETATM  155  H75 UNL     1     -16.200   0.407  -2.011  1.00  0.00           H  
HETATM  156  H76 UNL     1     -14.297   1.694  -1.769  1.00  0.00           H  
HETATM  157  H77 UNL     1     -14.724   2.620   0.260  1.00  0.00           H  
HETATM  158  H78 UNL     1     -14.520   1.146   1.219  1.00  0.00           H  
HETATM  159  H79 UNL     1     -12.539   3.074  -0.048  1.00  0.00           H  
HETATM  160  H80 UNL     1     -13.241   2.167   2.375  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3   59   84
CONECT    3    4   85   86
CONECT    4    5   87   88
CONECT    5    6    7   89
CONECT    6   90
CONECT    7    8    9   91
CONECT    8   92   93   94
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   95   96
CONECT   13   14   97   98
CONECT   14   15   15
CONECT   15   16   17
CONECT   16   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20   20
CONECT   20   21   22
CONECT   21  104
CONECT   22   23   24  105
CONECT   23  106
CONECT   24   25   26   27
CONECT   25  107  108  109
CONECT   26  110  111  112
CONECT   27   28  113  114
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  115
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  116
CONECT   36   37
CONECT   37   38  117  118
CONECT   38   39   53  119
CONECT   39   40
CONECT   40   41   51  120
CONECT   41   42   50
CONECT   42   43   43  121
CONECT   43   44
CONECT   44   45   45   50
CONECT   45   46   47
CONECT   46  122  123
CONECT   47   48   48
CONECT   48   49  124
CONECT   49   50   50
CONECT   51   52   53  125
CONECT   52  126
CONECT   53   54  127
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  128
CONECT   58  129
CONECT   59   60   68  130
CONECT   60   61  131  132
CONECT   61   62  133  134
CONECT   62   63   68  135
CONECT   63   64   79  136
CONECT   64   65   70  137
CONECT   65   66  138  139
CONECT   66   67   68  140
CONECT   67  141
CONECT   68   69
CONECT   69  142  143  144
CONECT   70   71   72   77
CONECT   71  145  146  147
CONECT   72   73  148  149
CONECT   73   74  150  151
CONECT   74   75   76  152
CONECT   75  153
CONECT   76   77  154  155
CONECT   77   78  156
CONECT   78   79  157  158
CONECT   79   80  159
CONECT   80  160
END
Download

SMILES for HMDB0062224 ((24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA)

[H][C@@](C)(CC[C@@]([H])(O)[C@@]([H])(C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C
Download

INCHI for HMDB0062224 ((24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA)

InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoAChEBI
(24R,25R)-3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoAGenerator
(24R,25R)-3Α,7α,12α,24-tetrahydroxy-5β-cholestanoyl-CoAGenerator
(24R,25R)-3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-oyl-CoAGenerator
(24R,25R)-3Α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoAGenerator
(24R,25R)3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoAGenerator
(24R,25R)3α,7α,12α,24-tetrahydroxy-5β-cholestanoyl-CoAGenerator
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26-oyl-CoAKEGG
Chemical FormulaC48H80N7O21P3S
Average Molecular Weight1216.18
Monoisotopic Molecular Weight1215.434084792
IUPAC Name(2R)-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)-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CC[C@@]([H])(O)[C@@]([H])(C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C
InChI Identifier
InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChI KeyPXHZOQNODUPJKC-MTLGCJAASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassPhenanthrols
Direct ParentPhenanthrols
Alternative Parents
Substituents
  • Phenanthrol
  • Anthracene
  • Tetralin
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.18 g/lALOGPS
LogP0.65ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.04ALOGPS
logP-1.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.16ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area451.53 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity286.69 m³·mol⁻¹ChemAxon
Polarizability119.83 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

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, 2022.3.67 minutes32390414
Predicted by Siyang on May 30, 202213.8938 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.08 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2099.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid143.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid174.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid192.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid184.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid491.7 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 Acid540.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1013.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid910.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid560.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid960.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid294.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid311.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate478.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA427.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water432.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 10V, Positive-QTOFsplash10-001a-0900050100-8cae98749ec051b0c3302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 20V, Positive-QTOFsplash10-000i-0900072100-1310da268f49a27fe4892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900050000-e32363253fe010daaf142017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 10V, Negative-QTOFsplash10-00l2-2920522410-0d1fbc765b41d02de0122017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 20V, Negative-QTOFsplash10-001i-3900211010-a52eedb56f8162ee1fad2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-ae0543869c3840c94cc42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 10V, Positive-QTOFsplash10-014j-0593000100-d93dd2443775f9d184bd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 20V, Positive-QTOFsplash10-001r-0691100230-461bd10145817208e1772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 40V, Positive-QTOFsplash10-0a4i-0100010900-502e19349eaf8a69f0d42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 10V, Negative-QTOFsplash10-03di-0490000000-67b1ef462c1c650cb78c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 20V, Negative-QTOFsplash10-03fs-7850904320-9a02e87dded8b8b04bf02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA 40V, Negative-QTOFsplash10-0170-6001611900-3a703d9b26dbfa2b0a252021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC15614
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID52050
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.