Hmdb loader

Showing metabocard for Lithocholyl-CoA (HMDB0062740)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:57:54 UTC
Update Date2022-03-07 03:17:59 UTC
HMDB IDHMDB0062740
Secondary Accession Numbers
  • HMDB62740
Metabolite Identification
Common NameLithocholyl-CoA
DescriptionLithocholyl-CoA belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Based on a literature review a small amount of articles have been published on Lithocholyl-CoA.
Structure
Data?1563866354
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062740 (Lithocholyl-CoA)


  Mrv1652305171807572D          

 74 80  0  0  0  0            999 V2000
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -4.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -2.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -2.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856   -1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496   -0.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3605    0.3931    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1246    0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5963    0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713    1.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4886    1.2701    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6014    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3757    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3058    1.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4340    2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0056    1.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7480    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4755    1.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5884    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4005    0.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7895    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5905    1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1622    1.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8198    2.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2482    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4472    2.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2179    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6352    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2300    3.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8230    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4632    3.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6403    3.7894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5808    2.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6999    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175    3.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  1 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 47 32  1  0  0  0  0
 69 51  1  0  0  0  0
 44 35  1  0  0  0  0
 69 54  1  0  0  0  0
 44 38  1  0  0  0  0
 66 55  1  0  0  0  0
 64 58  1  0  0  0  0
 71 11  1  0  0  0  0
 72 15  1  0  0  0  0
 73 49  1  0  0  0  0
 74 49  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062740 (Lithocholyl-CoA)

HMDB0062740
     RDKit          3D
Lithocholyl-CoA
148154  0  0  0  0  0  0  0  0999 V2000
    7.2255   -3.3516   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559   -2.3839   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -1.8843   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -3.0517   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -2.5320   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -3.3123   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -0.7996   -2.1269 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.5124   -3.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -1.1964   -2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -0.6719   -1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    0.5141   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    1.3190   -2.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    1.0152    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.0059    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.1764    1.1362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -1.4063    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.3810   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -2.6946    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -3.5848    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -2.6576    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064   -4.0486    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -2.3236    2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -1.7311    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -0.4041    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811    0.5674   -0.0686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2736   -0.1259   -1.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    2.0196   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806    0.9694    1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    2.2195    0.4266 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4052    2.9342    1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8182    3.2863   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9389    1.5824   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1622    2.2034   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1883    1.5731   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3949    2.1804   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2841    1.2868   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0056    1.8207    0.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4414    1.0448    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0705    1.8082    2.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0369    3.0640    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5300    4.2360    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2079    4.2122    3.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3278    5.3752    2.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6755    5.3517    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1903    4.2100    0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3749    3.0691    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4973    0.1071    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2169   -1.0793    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3447    0.1002   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4615   -0.6883   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2799   -1.8133   -2.3141 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.8803   -2.6203   -1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6065   -2.8646   -3.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8695   -0.9417   -2.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   -1.2084   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693   -0.2776   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135    0.8222   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9314    0.2348    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    0.5646    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011    2.0101    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327    2.7140    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4861    1.9625   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7894    2.7180   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6748    2.3872    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8566    1.7447    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0616    1.5586    2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    0.3770    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6081    0.5386    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4773   -0.1639   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2551   -0.0799    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1919   -1.5433    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122   -2.0112   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795   -1.2764    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728   -1.8497    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623   -3.6593   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.3190   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327   -3.0973   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268   -2.9369    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -1.1038   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -1.4734   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -3.7188   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -3.5707   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    0.5876   -3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.8172   -4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -2.2923   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.0226   -3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    2.3108   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    1.8597    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    1.5145    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.2981    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    0.4941    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -0.5986   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -3.1109   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -3.6461    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -4.4370    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -4.7301    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -3.9229    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -2.7090    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -1.2409    2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.7848    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   -2.0384   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936   -1.9139    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    1.9790   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1163    3.3131   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0365    3.2705   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4674    2.1043    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8065    1.7836   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0346    1.0652   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3090   -0.0297    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0945    4.7357    4.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8354    3.6848    4.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5564    6.3140    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1624    0.2901    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7884   -1.6743    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4407   -0.2004   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5648   -2.7966   -3.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2903   -1.5501   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225   -0.5589    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910   -0.7476   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    0.1288   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022    1.2726   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    1.6377   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355    0.5571    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4816    0.0435    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844    2.5027    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.2351    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497    3.1469   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7597    3.6431    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2658    1.8550   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5097    3.8089   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3781    2.6138   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0417    3.3368    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.7653    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8845    1.2148    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4441    2.2371    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5607    0.1096    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0095   -0.5067    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0336   -1.0083   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1709    0.5719   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8173   -0.5877   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086    0.0536   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3203   -1.7793    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9305   -2.1017   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972   -3.0711    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -1.9528   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -1.5928    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095   -1.5364    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5505   -2.9532    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  2 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 49 34  1  0
 73 55  1  0
 46 37  1  0
 73 58  1  0
 46 40  1  0
 70 59  1  0
 68 62  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  8 83  1  0
  8 84  1  0
  9 85  1  0
  9 86  1  0
 12 87  1  0
 13 88  1  0
 13 89  1  0
 14 90  1  0
 14 91  1  0
 17 92  1  0
 18 93  1  0
 19 94  1  0
 21 95  1  0
 21 96  1  0
 21 97  1  0
 22 98  1  0
 22 99  1  0
 22100  1  0
 23101  1  0
 23102  1  0
 27103  1  0
 31104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 36108  1  0
 38109  1  0
 42110  1  0
 42111  1  0
 44112  1  0
 47113  1  0
 48114  1  0
 49115  1  0
 53116  1  0
 54117  1  0
 55118  1  0
 56119  1  0
 56120  1  0
 57121  1  0
 57122  1  0
 58123  1  0
 59124  1  0
 60125  1  0
 60126  1  0
 61127  1  0
 61128  1  0
 62129  1  0
 63130  1  0
 63131  1  0
 64132  1  0
 65133  1  0
 66134  1  0
 66135  1  0
 67136  1  0
 67137  1  0
 69138  1  0
 69139  1  0
 69140  1  0
 70141  1  0
 71142  1  0
 71143  1  0
 72144  1  0
 72145  1  0
 74146  1  0
 74147  1  0
 74148  1  0
M  END
Download

3D SDF for HMDB0062740 (Lithocholyl-CoA)


  Mrv1652305171807572D          

 74 80  0  0  0  0            999 V2000
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -4.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -2.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -2.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856   -1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496   -0.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3605    0.3931    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1246    0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5963    0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713    1.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4886    1.2701    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6014    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3757    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3058    1.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4340    2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0056    1.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7480    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4755    1.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5884    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4005    0.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7895    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5905    1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1622    1.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8198    2.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2482    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4472    2.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2179    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6352    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2300    3.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8230    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4632    3.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6403    3.7894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5808    2.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6999    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175    3.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  1 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 47 32  1  0  0  0  0
 69 51  1  0  0  0  0
 44 35  1  0  0  0  0
 69 54  1  0  0  0  0
 44 38  1  0  0  0  0
 66 55  1  0  0  0  0
 64 58  1  0  0  0  0
 71 11  1  0  0  0  0
 72 15  1  0  0  0  0
 73 49  1  0  0  0  0
 74 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062740

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)

> <INCHI_KEY>
MHVCMYOMCROIEL-UHFFFAOYSA-N

> <FORMULA>
C45H74N7O18P3S

> <MOLECULAR_WEIGHT>
1126.1

> <EXACT_MASS>
1125.402390739

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
113.16925059760752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[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-[(4-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
0.9997450095867525

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916867134427706

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201996995015346

> <JCHEM_PKA_STRONGEST_BASIC>
4.15994434243339

> <JCHEM_POLAR_SURFACE_AREA>
390.84000000000015

> <JCHEM_REFRACTIVITY>
268.28899999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062740 (Lithocholyl-CoA)

HMDB0062740
     RDKit          3D
Lithocholyl-CoA
148154  0  0  0  0  0  0  0  0999 V2000
    7.2255   -3.3516   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559   -2.3839   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -1.8843   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -3.0517   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -2.5320   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -3.3123   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -0.7996   -2.1269 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.5124   -3.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -1.1964   -2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -0.6719   -1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    0.5141   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    1.3190   -2.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    1.0152    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.0059    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.1764    1.1362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -1.4063    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.3810   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -2.6946    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -3.5848    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -2.6576    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064   -4.0486    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -2.3236    2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796   -1.7311    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -0.4041    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811    0.5674   -0.0686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2736   -0.1259   -1.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    2.0196   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806    0.9694    1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    2.2195    0.4266 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4052    2.9342    1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8182    3.2863   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9389    1.5824   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1622    2.2034   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1883    1.5731   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3949    2.1804   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2841    1.2868   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0056    1.8207    0.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4414    1.0448    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0705    1.8082    2.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0369    3.0640    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5300    4.2360    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2079    4.2122    3.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3278    5.3752    2.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6755    5.3517    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1903    4.2100    0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3749    3.0691    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4973    0.1071    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2169   -1.0793    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3447    0.1002   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4615   -0.6883   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2799   -1.8133   -2.3141 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.8803   -2.6203   -1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6065   -2.8646   -3.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8695   -0.9417   -2.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   -1.2084   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693   -0.2776   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135    0.8222   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9314    0.2348    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    0.5646    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011    2.0101    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327    2.7140    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4861    1.9625   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7894    2.7180   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6748    2.3872    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8566    1.7447    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0616    1.5586    2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    0.3770    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6081    0.5386    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4773   -0.1639   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2551   -0.0799    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1919   -1.5433    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122   -2.0112   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795   -1.2764    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728   -1.8497    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623   -3.6593   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.3190   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327   -3.0973   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268   -2.9369    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -1.1038   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -1.4734   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -3.7188   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -3.5707   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    0.5876   -3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.8172   -4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -2.2923   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.0226   -3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    2.3108   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    1.8597    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    1.5145    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.2981    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    0.4941    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -0.5986   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -3.1109   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -3.6461    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -4.4370    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -4.7301    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714   -3.9229    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -2.7090    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -1.2409    2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.7848    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   -2.0384   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936   -1.9139    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    1.9790   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1163    3.3131   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0365    3.2705   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4674    2.1043    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8065    1.7836   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0346    1.0652   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3090   -0.0297    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0945    4.7357    4.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8354    3.6848    4.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5564    6.3140    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1624    0.2901    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7884   -1.6743    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4407   -0.2004   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5648   -2.7966   -3.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2903   -1.5501   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225   -0.5589    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910   -0.7476   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    0.1288   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022    1.2726   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    1.6377   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355    0.5571    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4816    0.0435    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844    2.5027    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.2351    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497    3.1469   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7597    3.6431    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2658    1.8550   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5097    3.8089   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3781    2.6138   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0417    3.3368    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.7653    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8845    1.2148    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4441    2.2371    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5607    0.1096    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0095   -0.5067    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0336   -1.0083   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1709    0.5719   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8173   -0.5877   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086    0.0536   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3203   -1.7793    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9305   -2.1017   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972   -3.0711    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -1.9528   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -1.5928    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095   -1.5364    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5505   -2.9532    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  2 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 49 34  1  0
 73 55  1  0
 46 37  1  0
 73 58  1  0
 46 40  1  0
 70 59  1  0
 68 62  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  8 83  1  0
  8 84  1  0
  9 85  1  0
  9 86  1  0
 12 87  1  0
 13 88  1  0
 13 89  1  0
 14 90  1  0
 14 91  1  0
 17 92  1  0
 18 93  1  0
 19 94  1  0
 21 95  1  0
 21 96  1  0
 21 97  1  0
 22 98  1  0
 22 99  1  0
 22100  1  0
 23101  1  0
 23102  1  0
 27103  1  0
 31104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 36108  1  0
 38109  1  0
 42110  1  0
 42111  1  0
 44112  1  0
 47113  1  0
 48114  1  0
 49115  1  0
 53116  1  0
 54117  1  0
 55118  1  0
 56119  1  0
 56120  1  0
 57121  1  0
 57122  1  0
 58123  1  0
 59124  1  0
 60125  1  0
 60126  1  0
 61127  1  0
 61128  1  0
 62129  1  0
 63130  1  0
 63131  1  0
 64132  1  0
 65133  1  0
 66134  1  0
 66135  1  0
 67136  1  0
 67137  1  0
 69138  1  0
 69139  1  0
 69140  1  0
 70141  1  0
 71142  1  0
 71143  1  0
 72144  1  0
 72145  1  0
 74146  1  0
 74147  1  0
 74148  1  0
M  END
Download

PDB for HMDB0062740 (Lithocholyl-CoA)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.206  -5.231   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -0.159  -7.873   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.630  -8.878   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.155  -8.668   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.736  -7.241   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.261  -7.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.842  -5.604   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -8.367  -5.393   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.947  -3.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.473  -3.756   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -11.418  -4.972   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -11.053  -2.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.480  -2.910   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.627  -1.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.634  -0.903   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.159  -0.693   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0     -13.740   0.734   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0     -15.166   0.153   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -12.313   1.314   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -14.320   2.160   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0     -15.845   2.371   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0     -16.056   0.845   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -15.635   3.896   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -17.371   2.582   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -17.951   4.008   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.477   4.219   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -20.544   3.108   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -21.930   3.780   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -23.288   3.054   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -23.498   1.528   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -25.014   1.257   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0     -25.740   2.615   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -27.236   2.984   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0     -28.303   1.874   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0     -27.664   4.463   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0     -26.597   5.574   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -25.101   5.205   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -24.673   3.726   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.719   5.306   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -22.829   6.373   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -20.203   5.577   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -19.531   6.962   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0     -17.995   7.074   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0     -17.884   5.538   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.791  -6.025   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -8.002  -2.751   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -18.106   8.610   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -16.459   7.185   0.000  0.00  0.00           O+0
CONECT    1    2    3   51                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   71                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   72                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   35   38                                                  
CONECT   45   34   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   32                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   73   74                                             
CONECT   50   49                                                            
CONECT   51    1   52   69                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   69                                                  
CONECT   55   54   56   66                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   64                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66   58                                             
CONECT   65   64                                                            
CONECT   66   64   67   55                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   51   54                                             
CONECT   70   69                                                            
CONECT   71   11                                                            
CONECT   72   15                                                            
CONECT   73   49                                                            
CONECT   74   49                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END
Download

3D PDB for HMDB0062740 (Lithocholyl-CoA)

COMPND    HMDB0062740
HETATM    1  C1  UNL     1       7.225  -3.352  -1.505  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.656  -2.384  -0.534  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.349  -1.884  -1.193  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.423  -3.052  -1.441  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.195  -2.532  -2.097  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.430  -3.312  -2.647  1.00  0.00           O  
HETATM    7  S1  UNL     1       2.759  -0.800  -2.127  1.00  0.00           S  
HETATM    8  C6  UNL     1       1.346  -0.512  -3.202  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.141  -1.196  -2.667  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.175  -0.672  -1.351  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.641   0.514  -1.186  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.846   1.319  -2.284  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.957   1.015   0.161  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.801  -0.006   1.239  1.00  0.00           C  
HETATM   15  N2  UNL     1      -1.584  -1.176   1.136  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.630  -1.406   0.435  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.103  -0.381  -0.358  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.326  -2.695   0.445  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.502  -3.585   1.173  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.651  -2.658   1.117  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.306  -4.049   1.107  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.401  -2.324   2.593  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.680  -1.731   0.567  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.373  -0.404   0.583  1.00  0.00           O  
HETATM   25  P1  UNL     1      -6.581   0.567  -0.069  1.00  0.00           P  
HETATM   26  O6  UNL     1      -7.274  -0.126  -1.224  1.00  0.00           O  
HETATM   27  O7  UNL     1      -5.862   2.020  -0.586  1.00  0.00           O  
HETATM   28  O8  UNL     1      -7.781   0.969   1.046  1.00  0.00           O  
HETATM   29  P2  UNL     1      -8.730   2.220   0.427  1.00  0.00           P  
HETATM   30  O9  UNL     1      -9.405   2.934   1.570  1.00  0.00           O  
HETATM   31  O10 UNL     1      -7.818   3.286  -0.536  1.00  0.00           O  
HETATM   32  O11 UNL     1      -9.939   1.582  -0.572  1.00  0.00           O  
HETATM   33  C17 UNL     1     -11.162   2.203  -0.292  1.00  0.00           C  
HETATM   34  C18 UNL     1     -12.188   1.573  -1.238  1.00  0.00           C  
HETATM   35  O12 UNL     1     -13.395   2.180  -0.953  1.00  0.00           O  
HETATM   36  C19 UNL     1     -14.284   1.287  -0.441  1.00  0.00           C  
HETATM   37  N3  UNL     1     -15.006   1.821   0.701  1.00  0.00           N  
HETATM   38  C20 UNL     1     -15.441   1.045   1.718  1.00  0.00           C  
HETATM   39  N4  UNL     1     -16.071   1.808   2.632  1.00  0.00           N  
HETATM   40  C21 UNL     1     -16.037   3.064   2.202  1.00  0.00           C  
HETATM   41  C22 UNL     1     -16.530   4.236   2.749  1.00  0.00           C  
HETATM   42  N5  UNL     1     -17.208   4.212   3.984  1.00  0.00           N  
HETATM   43  N6  UNL     1     -16.328   5.375   2.048  1.00  0.00           N  
HETATM   44  C23 UNL     1     -15.675   5.352   0.875  1.00  0.00           C  
HETATM   45  N7  UNL     1     -15.190   4.210   0.332  1.00  0.00           N  
HETATM   46  C24 UNL     1     -15.375   3.069   1.002  1.00  0.00           C  
HETATM   47  C25 UNL     1     -13.497   0.107   0.004  1.00  0.00           C  
HETATM   48  O13 UNL     1     -14.217  -1.079   0.009  1.00  0.00           O  
HETATM   49  C26 UNL     1     -12.345   0.100  -0.953  1.00  0.00           C  
HETATM   50  O14 UNL     1     -12.462  -0.688  -2.035  1.00  0.00           O  
HETATM   51  P3  UNL     1     -11.280  -1.813  -2.314  1.00  0.00           P  
HETATM   52  O15 UNL     1     -10.880  -2.620  -1.102  1.00  0.00           O  
HETATM   53  O16 UNL     1     -11.606  -2.865  -3.569  1.00  0.00           O  
HETATM   54  O17 UNL     1      -9.869  -0.942  -2.761  1.00  0.00           O  
HETATM   55  C27 UNL     1       7.418  -1.208  -0.165  1.00  0.00           C  
HETATM   56  C28 UNL     1       7.769  -0.278  -1.326  1.00  0.00           C  
HETATM   57  C29 UNL     1       8.513   0.822  -0.557  1.00  0.00           C  
HETATM   58  C30 UNL     1       8.931   0.235   0.746  1.00  0.00           C  
HETATM   59  C31 UNL     1      10.312   0.565   1.172  1.00  0.00           C  
HETATM   60  C32 UNL     1      10.501   2.010   1.353  1.00  0.00           C  
HETATM   61  C33 UNL     1      11.333   2.714   0.360  1.00  0.00           C  
HETATM   62  C34 UNL     1      12.486   1.963  -0.208  1.00  0.00           C  
HETATM   63  C35 UNL     1      13.789   2.718  -0.155  1.00  0.00           C  
HETATM   64  C36 UNL     1      14.675   2.387   0.977  1.00  0.00           C  
HETATM   65  O18 UNL     1      15.857   1.745   0.559  1.00  0.00           O  
HETATM   66  C37 UNL     1      14.062   1.559   2.061  1.00  0.00           C  
HETATM   67  C38 UNL     1      13.304   0.377   1.578  1.00  0.00           C  
HETATM   68  C39 UNL     1      12.608   0.539   0.278  1.00  0.00           C  
HETATM   69  C40 UNL     1      13.477  -0.164  -0.782  1.00  0.00           C  
HETATM   70  C41 UNL     1      11.255  -0.080   0.189  1.00  0.00           C  
HETATM   71  C42 UNL     1      11.192  -1.543   0.486  1.00  0.00           C  
HETATM   72  C43 UNL     1       9.812  -2.011  -0.010  1.00  0.00           C  
HETATM   73  C44 UNL     1       8.679  -1.276   0.590  1.00  0.00           C  
HETATM   74  C45 UNL     1       8.473  -1.850   2.000  1.00  0.00           C  
HETATM   75  H1  UNL     1       8.262  -3.659  -1.301  1.00  0.00           H  
HETATM   76  H2  UNL     1       6.647  -4.319  -1.367  1.00  0.00           H  
HETATM   77  H3  UNL     1       7.033  -3.097  -2.567  1.00  0.00           H  
HETATM   78  H4  UNL     1       6.327  -2.937   0.365  1.00  0.00           H  
HETATM   79  H5  UNL     1       4.937  -1.104  -0.560  1.00  0.00           H  
HETATM   80  H6  UNL     1       5.648  -1.473  -2.172  1.00  0.00           H  
HETATM   81  H7  UNL     1       4.901  -3.719  -2.208  1.00  0.00           H  
HETATM   82  H8  UNL     1       4.130  -3.571  -0.525  1.00  0.00           H  
HETATM   83  H9  UNL     1       1.167   0.588  -3.235  1.00  0.00           H  
HETATM   84  H10 UNL     1       1.562  -0.817  -4.249  1.00  0.00           H  
HETATM   85  H11 UNL     1       0.334  -2.292  -2.628  1.00  0.00           H  
HETATM   86  H12 UNL     1      -0.774  -1.023  -3.287  1.00  0.00           H  
HETATM   87  H13 UNL     1      -0.661   2.311  -2.291  1.00  0.00           H  
HETATM   88  H14 UNL     1      -0.227   1.860   0.393  1.00  0.00           H  
HETATM   89  H15 UNL     1      -1.948   1.515   0.177  1.00  0.00           H  
HETATM   90  H16 UNL     1       0.280  -0.298   1.293  1.00  0.00           H  
HETATM   91  H17 UNL     1      -0.975   0.494   2.242  1.00  0.00           H  
HETATM   92  H18 UNL     1      -3.353  -0.599  -1.309  1.00  0.00           H  
HETATM   93  H19 UNL     1      -3.481  -3.111  -0.575  1.00  0.00           H  
HETATM   94  H20 UNL     1      -1.646  -3.646   0.693  1.00  0.00           H  
HETATM   95  H21 UNL     1      -5.268  -4.437   0.065  1.00  0.00           H  
HETATM   96  H22 UNL     1      -4.831  -4.730   1.816  1.00  0.00           H  
HETATM   97  H23 UNL     1      -6.371  -3.923   1.369  1.00  0.00           H  
HETATM   98  H24 UNL     1      -5.216  -2.709   3.218  1.00  0.00           H  
HETATM   99  H25 UNL     1      -4.327  -1.241   2.753  1.00  0.00           H  
HETATM  100  H26 UNL     1      -3.451  -2.785   2.940  1.00  0.00           H  
HETATM  101  H27 UNL     1      -5.840  -2.038  -0.514  1.00  0.00           H  
HETATM  102  H28 UNL     1      -6.694  -1.914   1.021  1.00  0.00           H  
HETATM  103  H29 UNL     1      -5.813   1.979  -1.576  1.00  0.00           H  
HETATM  104  H30 UNL     1      -8.116   3.313  -1.460  1.00  0.00           H  
HETATM  105  H31 UNL     1     -11.036   3.270  -0.490  1.00  0.00           H  
HETATM  106  H32 UNL     1     -11.467   2.104   0.765  1.00  0.00           H  
HETATM  107  H33 UNL     1     -11.807   1.784  -2.261  1.00  0.00           H  
HETATM  108  H34 UNL     1     -15.035   1.065  -1.223  1.00  0.00           H  
HETATM  109  H35 UNL     1     -15.309  -0.030   1.793  1.00  0.00           H  
HETATM  110  H36 UNL     1     -18.094   4.736   4.087  1.00  0.00           H  
HETATM  111  H37 UNL     1     -16.835   3.685   4.782  1.00  0.00           H  
HETATM  112  H38 UNL     1     -15.556   6.314   0.376  1.00  0.00           H  
HETATM  113  H39 UNL     1     -13.162   0.290   1.044  1.00  0.00           H  
HETATM  114  H40 UNL     1     -13.788  -1.674   0.671  1.00  0.00           H  
HETATM  115  H41 UNL     1     -11.441  -0.200  -0.385  1.00  0.00           H  
HETATM  116  H42 UNL     1     -12.565  -2.797  -3.834  1.00  0.00           H  
HETATM  117  H43 UNL     1      -9.290  -1.550  -3.297  1.00  0.00           H  
HETATM  118  H44 UNL     1       6.722  -0.559   0.463  1.00  0.00           H  
HETATM  119  H45 UNL     1       8.391  -0.748  -2.079  1.00  0.00           H  
HETATM  120  H46 UNL     1       6.801   0.129  -1.705  1.00  0.00           H  
HETATM  121  H47 UNL     1       9.302   1.273  -1.158  1.00  0.00           H  
HETATM  122  H48 UNL     1       7.771   1.638  -0.346  1.00  0.00           H  
HETATM  123  H49 UNL     1       8.235   0.557   1.573  1.00  0.00           H  
HETATM  124  H50 UNL     1      10.482   0.043   2.159  1.00  0.00           H  
HETATM  125  H51 UNL     1       9.484   2.503   1.386  1.00  0.00           H  
HETATM  126  H52 UNL     1      10.926   2.235   2.378  1.00  0.00           H  
HETATM  127  H53 UNL     1      10.650   3.147  -0.432  1.00  0.00           H  
HETATM  128  H54 UNL     1      11.760   3.643   0.842  1.00  0.00           H  
HETATM  129  H55 UNL     1      12.266   1.855  -1.317  1.00  0.00           H  
HETATM  130  H56 UNL     1      13.510   3.809  -0.129  1.00  0.00           H  
HETATM  131  H57 UNL     1      14.378   2.614  -1.112  1.00  0.00           H  
HETATM  132  H58 UNL     1      15.042   3.337   1.465  1.00  0.00           H  
HETATM  133  H59 UNL     1      15.766   0.765   0.769  1.00  0.00           H  
HETATM  134  H60 UNL     1      14.884   1.215   2.726  1.00  0.00           H  
HETATM  135  H61 UNL     1      13.444   2.237   2.719  1.00  0.00           H  
HETATM  136  H62 UNL     1      12.561   0.110   2.386  1.00  0.00           H  
HETATM  137  H63 UNL     1      14.010  -0.507   1.571  1.00  0.00           H  
HETATM  138  H64 UNL     1      14.034  -1.008  -0.351  1.00  0.00           H  
HETATM  139  H65 UNL     1      14.171   0.572  -1.259  1.00  0.00           H  
HETATM  140  H66 UNL     1      12.817  -0.588  -1.572  1.00  0.00           H  
HETATM  141  H67 UNL     1      10.909   0.054  -0.867  1.00  0.00           H  
HETATM  142  H68 UNL     1      11.320  -1.779   1.561  1.00  0.00           H  
HETATM  143  H69 UNL     1      11.930  -2.102  -0.147  1.00  0.00           H  
HETATM  144  H70 UNL     1       9.797  -3.071   0.388  1.00  0.00           H  
HETATM  145  H71 UNL     1       9.893  -1.953  -1.099  1.00  0.00           H  
HETATM  146  H72 UNL     1       7.479  -1.593   2.406  1.00  0.00           H  
HETATM  147  H73 UNL     1       9.310  -1.536   2.675  1.00  0.00           H  
HETATM  148  H74 UNL     1       8.550  -2.953   1.939  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   55   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   83   84
CONECT    9   10   85   86
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   87
CONECT   13   14   88   89
CONECT   14   15   90   91
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   92
CONECT   18   19   20   93
CONECT   19   94
CONECT   20   21   22   23
CONECT   21   95   96   97
CONECT   22   98   99  100
CONECT   23   24  101  102
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  103
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  104
CONECT   32   33
CONECT   33   34  105  106
CONECT   34   35   49  107
CONECT   35   36
CONECT   36   37   47  108
CONECT   37   38   46
CONECT   38   39   39  109
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42  110  111
CONECT   43   44   44
CONECT   44   45  112
CONECT   45   46   46
CONECT   47   48   49  113
CONECT   48  114
CONECT   49   50  115
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  116
CONECT   54  117
CONECT   55   56   73  118
CONECT   56   57  119  120
CONECT   57   58  121  122
CONECT   58   59   73  123
CONECT   59   60   70  124
CONECT   60   61  125  126
CONECT   61   62  127  128
CONECT   62   63   68  129
CONECT   63   64  130  131
CONECT   64   65   66  132
CONECT   65  133
CONECT   66   67  134  135
CONECT   67   68  136  137
CONECT   68   69   70
CONECT   69  138  139  140
CONECT   70   71  141
CONECT   71   72  142  143
CONECT   72   73  144  145
CONECT   73   74
CONECT   74  146  147  148
END
Download

SMILES for HMDB0062740 (Lithocholyl-CoA)

CC(CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
Download

INCHI for HMDB0062740 (Lithocholyl-CoA)

InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Lithocholoyl-CoA(4-)HMDB
Lithocholoyl-coenzyme A(4-)HMDB
Lithocholyl-coenzyme A(4-)HMDB
Chemical FormulaC45H74N7O18P3S
Average Molecular Weight1126.1
Monoisotopic Molecular Weight1125.402390739
IUPAC Name4-({[({[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-[(4-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
Traditional Name4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(4-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
CC(CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)
InChI KeyMHVCMYOMCROIEL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent2,3,4-saturated fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Steroidal glycoside
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Cholane-skeleton
  • Monohydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Imidolactam
  • Phosphoric acid ester
  • Pyrimidine
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Primary amine
  • Amine
  • Organopnictogen compound
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.41 g/lALOGPS
LogP3.10ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.29ALOGPS
logP1ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.16ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area390.84 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity268.29 m³·mol⁻¹ChemAxon
Polarizability113.17 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-308.96930932474
DeepCCS[M+Na]+282.74630932474
AllCCS[M+H]+305.732859911
AllCCS[M+H-H2O]+306.432859911
AllCCS[M+NH4]+305.132859911
AllCCS[M+Na]+304.932859911
AllCCS[M-H]-259.132859911
AllCCS[M+Na-2H]-264.732859911
AllCCS[M+HCOO]-270.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.19 minutes32390414
Predicted by Siyang on May 30, 202213.776 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.2 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2384.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid126.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid202.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid287.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid514.1 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 Acid629.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)835.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid937.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid646.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid922.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid360.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid368.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate333.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA311.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water253.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 10V, Positive-QTOFsplash10-052r-1900420200-94e4d969d4684bb978ee2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 20V, Positive-QTOFsplash10-0019-0901622000-6a9abe0936c6755a459a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 40V, Positive-QTOFsplash10-000i-2900220000-04ce62d51ec0f5670e782019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 10V, Negative-QTOFsplash10-0a59-2903041300-08d81cf11a6e62cae0f82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 20V, Negative-QTOFsplash10-003r-3901120100-7b6087018de838905da02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-93ba3befa4511ecccb952019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 10V, Negative-QTOFsplash10-00di-0900000000-7a8429f038687335d3d72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 20V, Negative-QTOFsplash10-05i0-3902402200-f3df9a6a1586fa3b88ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 40V, Negative-QTOFsplash10-056r-6906702400-33f0dc975fadde02d7fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 10V, Positive-QTOFsplash10-056r-0900200000-35289ddb4edde57d86792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 20V, Positive-QTOFsplash10-057l-3900702232-d62719072c95a80a1a6b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lithocholyl-CoA 40V, Positive-QTOFsplash10-014i-0000029000-b06306245cafd352e23e2021-09-24Wishart 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74413700
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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.