MiMeDB: Showing metabocard for (S)-3-Hydroxyhexadecanoyl-CoA (MMDBc0029734)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:29 UTC

Update Date

2024-04-30 19:41:36 UTC

Metabolite ID

MMDBc0029734

Metabolite Identification

Common Name

(S)-3-Hydroxyhexadecanoyl-CoA

Description

(S)-3-Hydroxyhexadecanoyl-CoA is a beta-oxidation intermediate derivative of palmitoyl-CoA and the substrate of the enzyme long chain-fatty acyl-CoA Ligase. This enzyme catalyzes the esterification, concomitant with transport, of exogenous long-chain fatty acids into metabolically active CoA thioesters for subsequent degradation or incorporation into phospholipids. This compound is also a substrate for 3-ketoacyl-CoA thiolase. This enzyme catalyzes the final step of fatty acid oxidation in which acetyl-CoA is released and the CoA ester of a fatty acid two carbons shorter is formed.

Structure

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


  Mrv0541 02231219492D          

 66 68  0  0  1  0            999 V2000
   24.3225   -7.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   -7.2448    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6197   -8.2675    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0410   -8.1207    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285   -9.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922   -7.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347   -9.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9513   -8.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5984   -6.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331   -6.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2879   -7.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -7.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1034   -8.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7942   -8.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1359   -7.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0535   -9.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779   -7.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041   -8.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5818   -8.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521   -7.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1605   -8.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3949   -7.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872  -10.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872  -12.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920  -10.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775  -11.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920  -13.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901   -8.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2328   -8.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7457   -8.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2597   -9.3085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5299   -8.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7434   -9.9769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1982   -8.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065  -11.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686  -11.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065  -11.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920  -12.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2155   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9686   -8.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   -7.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775  -11.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5524   -7.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8786   -9.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0081   -6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7612   -7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3398   -7.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4295   -6.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5867   -7.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1826   -7.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9184   -7.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8509   -6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1653   -7.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6369   -8.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6040   -7.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4970   -7.7660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.2722   -6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7439   -7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0254   -6.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0583   -8.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8114   -8.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6937   -6.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0756   -7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4797   -7.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6542   -8.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9011   -7.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  1 65  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 14 41  1  0  0  0  0
 16 40  1  0  0  0  0
 56 19  1  6  0  0  0
 20 54  2  0  0  0  0
 21 63  2  0  0  0  0
 22 64  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 42  1  0  0  0  0
 26 38  1  0  0  0  0
 26 42  2  0  0  0  0
 27 38  1  0  0  0  0
 28 54  1  0  0  0  0
 28 60  1  0  0  0  0
 29 64  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 54  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 62  1  0  0  0  0
 60 61  1  0  0  0  0
 61 64  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

HMDB0003932
     RDKit          3D
(S)-3-Hydroxyhexadecanoyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
    3.2844    4.4008   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    3.1489   -1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    2.2523   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.9750   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.1467   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1771    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -2.0084    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -3.2965    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -4.3925    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -4.2306    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -3.8693    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642   -3.7067    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979   -3.3835    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -2.1424    1.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8031   -2.1780    2.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321   -0.8624    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    0.3237    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7119    0.8567    2.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737    0.9651    2.7536 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3646    3.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585    2.7620    4.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    3.1694    3.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    3.5531    3.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    3.5256    5.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    3.9853    2.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    4.1793    3.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    4.6272    2.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    4.8304    2.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    4.6276    4.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    5.2724    2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    5.6686    2.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    4.2376    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    3.0741    1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    4.7729    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    3.7936    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    2.8548   -0.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    2.2885   -1.8793 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9183    1.8726   -3.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.5226   -2.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.9510   -1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.4422   -2.1989 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4642   -1.4539   -1.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.0706   -3.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -1.0592   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -2.4387   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -2.8629   -1.5647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4868   -2.1871   -2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -2.8057   -1.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7917   -2.3542   -2.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0729   -2.7307   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8889   -2.1298   -3.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1427   -1.3565   -4.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4759   -0.5331   -5.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7869   -0.3480   -5.6892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4619    0.1174   -5.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778    0.0007   -5.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916   -0.8194   -4.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8277   -1.5002   -3.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442   -4.2544   -2.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9246   -4.9619   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416   -4.3004   -1.9477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4391   -5.1296   -0.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -6.2159   -1.3981 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5039   -5.6820   -2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -6.3551   -0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -7.7375   -1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    4.7444   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    4.0952   -3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    5.1623   -2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    3.3940   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    2.5717   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.8285   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    2.0313   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    1.2233   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    0.4613   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -0.1255   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    0.7217    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -0.9935    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -1.6657   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   -1.3608    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -2.1651    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -3.0230    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -3.7124    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -5.3170    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -4.6550   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -5.3020   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -3.6578   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187   -4.7392    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -2.9565    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   -4.6995   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -3.0136   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -3.3538    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099   -4.2645    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65131  1  0
 66132  1  0
M  END


  Mrv0541 02231219492D          

 66 68  0  0  1  0            999 V2000
   24.3225   -7.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   -7.2448    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9011   -7.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
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 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
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 14 41  1  0  0  0  0
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 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
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 51 53  1  0  0  0  0
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 58 63  1  0  0  0  0
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 61 64  1  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0029734

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32?,36+/m0/s1

> <INCHI_KEY>
DEHLMTDDPWDRDR-QQOJFMBSSA-N

> <FORMULA>
C37H66N7O18P3S

> <MOLECULAR_WEIGHT>
1021.942

> <EXACT_MASS>
1021.339788569

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
100.09138830997983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-1.7260934449663548

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
238.16340000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003932
     RDKit          3D
(S)-3-Hydroxyhexadecanoyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
    3.2844    4.4008   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    3.1489   -1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    2.2523   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.9750   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   35  C   UNK     0      18.119 -20.557   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.475 -21.327   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.119 -22.097   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.785 -22.867   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.136 -15.513   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.541 -16.142   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.730 -14.884   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.451 -20.557   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.764 -14.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.507 -16.919   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      56.015 -13.045   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      57.421 -13.674   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      54.768 -13.948   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      58.668 -12.771   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      53.362 -13.319   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      60.074 -13.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      52.114 -14.223   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      61.322 -12.497   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      50.709 -13.593   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.789 -15.239   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      62.727 -13.125   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      49.461 -14.497   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      63.975 -12.222   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      48.055 -13.868   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      65.381 -12.851   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.442 -14.965   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.848 -15.594   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      66.628 -11.948   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      46.808 -14.771   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      40.095 -14.690   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      44.155 -15.045   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      42.749 -14.416   0.000  0.00  0.00           C+0
CONECT    1   63   65                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   13   15                                             
CONECT    4   11   14   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    3                                                            
CONECT   14    4   41                                                       
CONECT   15    3                                                            
CONECT   16   40                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   56                                                            
CONECT   20   54                                                            
CONECT   21   63                                                            
CONECT   22   64                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   42                                                       
CONECT   26   38   42                                                       
CONECT   27   38                                                            
CONECT   28   54   60                                                       
CONECT   29   64   66                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   38                                                  
CONECT   38   26   27   37                                                  
CONECT   39   40   41   43   44                                             
CONECT   40   16   39   54                                                  
CONECT   41   14   39                                                       
CONECT   42   25   26                                                       
CONECT   43   39                                                            
CONECT   44   39                                                            
CONECT   45   46   47                                                       
CONECT   46   45   48                                                       
CONECT   47   45   49                                                       
CONECT   48   46   50                                                       
CONECT   49   47   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   53                                                       
CONECT   52   50   55                                                       
CONECT   53   51   56                                                       
CONECT   54   20   28   40                                                  
CONECT   55   52   57                                                       
CONECT   56   19   53   58                                                  
CONECT   57   55   59                                                       
CONECT   58   56   63                                                       
CONECT   59   57   62                                                       
CONECT   60   28   61                                                       
CONECT   61   60   64                                                       
CONECT   62   59                                                            
CONECT   63    1   21   58                                                  
CONECT   64   22   29   61                                                  
CONECT   65    1   66                                                       
CONECT   66   29   65                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

COMPND    HMDB0003932
HETATM    1  C1  UNL     1       3.284   4.401  -2.443  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.982   3.149  -1.953  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.925   2.252  -1.319  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.546   0.975  -0.804  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.430   0.147  -0.195  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.010  -1.177   0.349  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.923  -2.008   0.945  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.276  -3.297   1.571  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.885  -4.393   0.813  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.207  -4.231   0.184  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.313  -3.869   1.172  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.564  -3.707   0.388  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.798  -3.383   1.143  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.790  -2.142   1.964  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.803  -2.178   2.956  1.00  0.00           O  
HETATM   16  C15 UNL     1       7.632  -0.862   1.134  1.00  0.00           C  
HETATM   17  C16 UNL     1       7.643   0.324   2.028  1.00  0.00           C  
HETATM   18  O2  UNL     1       8.712   0.857   2.257  1.00  0.00           O  
HETATM   19  S1  UNL     1       6.174   0.965   2.754  1.00  0.00           S  
HETATM   20  C17 UNL     1       6.490   2.365   3.858  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.159   2.762   4.455  1.00  0.00           C  
HETATM   22  N1  UNL     1       4.203   3.169   3.475  1.00  0.00           N  
HETATM   23  C19 UNL     1       2.885   3.553   3.846  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.561   3.526   5.078  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.849   3.985   2.906  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.511   4.179   3.552  1.00  0.00           C  
HETATM   27  N2  UNL     1      -0.494   4.627   2.574  1.00  0.00           N  
HETATM   28  C22 UNL     1      -1.816   4.830   2.995  1.00  0.00           C  
HETATM   29  O4  UNL     1      -2.122   4.628   4.222  1.00  0.00           O  
HETATM   30  C23 UNL     1      -2.897   5.272   2.108  1.00  0.00           C  
HETATM   31  O5  UNL     1      -4.033   5.669   2.885  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.422   4.238   1.158  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.967   3.074   1.968  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.627   4.773   0.374  1.00  0.00           C  
HETATM   35  C27 UNL     1      -2.417   3.794   0.148  1.00  0.00           C  
HETATM   36  O6  UNL     1      -3.062   2.855  -0.681  1.00  0.00           O  
HETATM   37  P1  UNL     1      -2.031   2.289  -1.879  1.00  0.00           P  
HETATM   38  O7  UNL     1      -2.918   1.873  -3.055  1.00  0.00           O  
HETATM   39  O8  UNL     1      -0.980   3.523  -2.411  1.00  0.00           O  
HETATM   40  O9  UNL     1      -1.183   0.951  -1.314  1.00  0.00           O  
HETATM   41  P2  UNL     1      -1.557  -0.442  -2.199  1.00  0.00           P  
HETATM   42  O10 UNL     1      -0.464  -1.454  -1.968  1.00  0.00           O  
HETATM   43  O11 UNL     1      -1.558  -0.071  -3.861  1.00  0.00           O  
HETATM   44  O12 UNL     1      -3.056  -1.059  -1.788  1.00  0.00           O  
HETATM   45  C28 UNL     1      -3.148  -2.439  -1.976  1.00  0.00           C  
HETATM   46  C29 UNL     1      -4.542  -2.863  -1.565  1.00  0.00           C  
HETATM   47  O13 UNL     1      -5.487  -2.187  -2.370  1.00  0.00           O  
HETATM   48  C30 UNL     1      -6.662  -2.806  -1.928  1.00  0.00           C  
HETATM   49  N3  UNL     1      -7.792  -2.354  -2.698  1.00  0.00           N  
HETATM   50  C31 UNL     1      -9.073  -2.731  -2.485  1.00  0.00           C  
HETATM   51  N4  UNL     1      -9.889  -2.130  -3.369  1.00  0.00           N  
HETATM   52  C32 UNL     1      -9.143  -1.357  -4.164  1.00  0.00           C  
HETATM   53  C33 UNL     1      -9.476  -0.533  -5.223  1.00  0.00           C  
HETATM   54  N5  UNL     1     -10.787  -0.348  -5.689  1.00  0.00           N  
HETATM   55  N6  UNL     1      -8.462   0.117  -5.818  1.00  0.00           N  
HETATM   56  C34 UNL     1      -7.178   0.001  -5.433  1.00  0.00           C  
HETATM   57  N7  UNL     1      -6.892  -0.819  -4.386  1.00  0.00           N  
HETATM   58  C35 UNL     1      -7.828  -1.500  -3.740  1.00  0.00           C  
HETATM   59  C36 UNL     1      -6.344  -4.254  -2.139  1.00  0.00           C  
HETATM   60  O14 UNL     1      -6.925  -4.962  -1.069  1.00  0.00           O  
HETATM   61  C37 UNL     1      -4.842  -4.300  -1.948  1.00  0.00           C  
HETATM   62  O15 UNL     1      -4.439  -5.130  -0.923  1.00  0.00           O  
HETATM   63  P3  UNL     1      -3.259  -6.216  -1.398  1.00  0.00           P  
HETATM   64  O16 UNL     1      -2.504  -5.682  -2.593  1.00  0.00           O  
HETATM   65  O17 UNL     1      -2.139  -6.355  -0.115  1.00  0.00           O  
HETATM   66  O18 UNL     1      -3.853  -7.737  -1.773  1.00  0.00           O  
HETATM   67  H1  UNL     1       2.567   4.744  -1.684  1.00  0.00           H  
HETATM   68  H2  UNL     1       2.681   4.095  -3.332  1.00  0.00           H  
HETATM   69  H3  UNL     1       4.012   5.162  -2.760  1.00  0.00           H  
HETATM   70  H4  UNL     1       4.790   3.394  -1.236  1.00  0.00           H  
HETATM   71  H5  UNL     1       4.420   2.572  -2.797  1.00  0.00           H  
HETATM   72  H6  UNL     1       2.419   2.829  -0.518  1.00  0.00           H  
HETATM   73  H7  UNL     1       2.181   2.031  -2.127  1.00  0.00           H  
HETATM   74  H8  UNL     1       4.341   1.223  -0.086  1.00  0.00           H  
HETATM   75  H9  UNL     1       4.003   0.461  -1.678  1.00  0.00           H  
HETATM   76  H10 UNL     1       1.735  -0.126  -0.989  1.00  0.00           H  
HETATM   77  H11 UNL     1       2.016   0.722   0.636  1.00  0.00           H  
HETATM   78  H12 UNL     1       3.855  -0.994   1.019  1.00  0.00           H  
HETATM   79  H13 UNL     1       3.385  -1.666  -0.564  1.00  0.00           H  
HETATM   80  H14 UNL     1       1.479  -1.361   1.777  1.00  0.00           H  
HETATM   81  H15 UNL     1       1.087  -2.165   0.192  1.00  0.00           H  
HETATM   82  H16 UNL     1       2.983  -3.023   2.441  1.00  0.00           H  
HETATM   83  H17 UNL     1       1.396  -3.712   2.168  1.00  0.00           H  
HETATM   84  H18 UNL     1       2.843  -5.317   1.460  1.00  0.00           H  
HETATM   85  H19 UNL     1       2.161  -4.655  -0.025  1.00  0.00           H  
HETATM   86  H20 UNL     1       4.465  -5.302  -0.208  1.00  0.00           H  
HETATM   87  H21 UNL     1       4.201  -3.658  -0.731  1.00  0.00           H  
HETATM   88  H22 UNL     1       5.419  -4.739   1.857  1.00  0.00           H  
HETATM   89  H23 UNL     1       5.025  -2.957   1.732  1.00  0.00           H  
HETATM   90  H24 UNL     1       6.751  -4.700  -0.121  1.00  0.00           H  
HETATM   91  H25 UNL     1       6.354  -3.014  -0.453  1.00  0.00           H  
HETATM   92  H26 UNL     1       8.680  -3.354   0.458  1.00  0.00           H  
HETATM   93  H27 UNL     1       8.010  -4.265   1.817  1.00  0.00           H  
HETATM   94  H28 UNL     1       8.779  -2.058   2.455  1.00  0.00           H  
HETATM   95  H29 UNL     1       6.849  -3.068   3.387  1.00  0.00           H  
HETATM   96  H30 UNL     1       8.474  -0.752   0.423  1.00  0.00           H  
HETATM   97  H31 UNL     1       6.701  -0.929   0.531  1.00  0.00           H  
HETATM   98  H32 UNL     1       6.904   3.249   3.332  1.00  0.00           H  
HETATM   99  H33 UNL     1       7.214   2.048   4.615  1.00  0.00           H  
HETATM  100  H34 UNL     1       5.301   3.604   5.194  1.00  0.00           H  
HETATM  101  H35 UNL     1       4.709   1.929   5.045  1.00  0.00           H  
HETATM  102  H36 UNL     1       4.420   3.206   2.437  1.00  0.00           H  
HETATM  103  H37 UNL     1       1.774   3.222   2.100  1.00  0.00           H  
HETATM  104  H38 UNL     1       2.160   4.947   2.454  1.00  0.00           H  
HETATM  105  H39 UNL     1       0.557   4.998   4.308  1.00  0.00           H  
HETATM  106  H40 UNL     1       0.165   3.268   4.076  1.00  0.00           H  
HETATM  107  H41 UNL     1      -0.157   4.791   1.610  1.00  0.00           H  
HETATM  108  H42 UNL     1      -2.597   6.194   1.571  1.00  0.00           H  
HETATM  109  H43 UNL     1      -4.338   4.921   3.444  1.00  0.00           H  
HETATM  110  H44 UNL     1      -3.336   2.801   2.816  1.00  0.00           H  
HETATM  111  H45 UNL     1      -4.978   3.315   2.364  1.00  0.00           H  
HETATM  112  H46 UNL     1      -4.009   2.148   1.320  1.00  0.00           H  
HETATM  113  H47 UNL     1      -5.419   5.150   1.027  1.00  0.00           H  
HETATM  114  H48 UNL     1      -4.307   5.545  -0.348  1.00  0.00           H  
HETATM  115  H49 UNL     1      -5.004   3.874  -0.197  1.00  0.00           H  
HETATM  116  H50 UNL     1      -1.584   3.288   0.692  1.00  0.00           H  
HETATM  117  H51 UNL     1      -2.021   4.583  -0.490  1.00  0.00           H  
HETATM  118  H52 UNL     1      -0.436   3.197  -3.163  1.00  0.00           H  
HETATM  119  H53 UNL     1      -0.616  -0.163  -4.190  1.00  0.00           H  
HETATM  120  H54 UNL     1      -2.381  -2.910  -1.355  1.00  0.00           H  
HETATM  121  H55 UNL     1      -3.017  -2.728  -3.040  1.00  0.00           H  
HETATM  122  H56 UNL     1      -4.735  -2.693  -0.487  1.00  0.00           H  
HETATM  123  H57 UNL     1      -6.799  -2.588  -0.849  1.00  0.00           H  
HETATM  124  H58 UNL     1      -9.391  -3.414  -1.720  1.00  0.00           H  
HETATM  125  H59 UNL     1     -11.528  -0.018  -5.048  1.00  0.00           H  
HETATM  126  H60 UNL     1     -11.021  -0.540  -6.677  1.00  0.00           H  
HETATM  127  H61 UNL     1      -6.410   0.545  -5.946  1.00  0.00           H  
HETATM  128  H62 UNL     1      -6.677  -4.645  -3.110  1.00  0.00           H  
HETATM  129  H63 UNL     1      -6.300  -4.921  -0.290  1.00  0.00           H  
HETATM  130  H64 UNL     1      -4.318  -4.529  -2.909  1.00  0.00           H  
HETATM  131  H65 UNL     1      -2.080  -7.288   0.216  1.00  0.00           H  
HETATM  132  H66 UNL     1      -4.465  -8.066  -1.049  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   16   94
CONECT   15   95
CONECT   16   17   96   97
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   98   99
CONECT   21   22  100  101
CONECT   22   23  102
CONECT   23   24   24   25
CONECT   25   26  103  104
CONECT   26   27  105  106
CONECT   27   28  107
CONECT   28   29   29   30
CONECT   30   31   32  108
CONECT   31  109
CONECT   32   33   34   35
CONECT   33  110  111  112
CONECT   34  113  114  115
CONECT   35   36  116  117
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  118
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  119
CONECT   44   45
CONECT   45   46  120  121
CONECT   46   47   61  122
CONECT   47   48
CONECT   48   49   59  123
CONECT   49   50   58
CONECT   50   51   51  124
CONECT   51   52
CONECT   52   53   53   58
CONECT   53   54   55
CONECT   54  125  126
CONECT   55   56   56
CONECT   56   57  127
CONECT   57   58   58
CONECT   59   60   61  128
CONECT   60  129
CONECT   61   62  130
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  131
CONECT   66  132
END

HMDB0003932
     RDKit          3D
(S)-3-Hydroxyhexadecanoyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
    3.2844    4.4008   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    3.1489   -1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    2.2523   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.9750   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.1467   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1771    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -2.0084    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -3.2965    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -4.3925    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -4.2306    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -3.8693    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7979   -3.3835    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -2.1424    1.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8031   -2.1780    2.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321   -0.8624    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    0.3237    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7119    0.8567    2.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2027    3.1694    3.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    3.5531    3.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    3.5256    5.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    3.9853    2.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    4.1793    3.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4649   -5.3020   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
(S)-3-Hydroxyhexadecanoyl-coenzyme A	HMDB
(S)-3-Hydroxypalmitoyl-coenzyme A	HMDB
b-Hydroxypalmitoyl-CoA	HMDB
b-Hydroxypalmitoyl-coenzyme A	HMDB
beta-Hydroxypalmitoyl-CoA	HMDB
beta-Hydroxypalmitoyl-coenzyme A	HMDB
DL-3-Hydroxyhexadecanoyl-S-coenzyme A	HMDB
DL-3-Hydroxyhexadecanoyl-scoa	HMDB
DL-3-Hydroxyhexadecanoyl-Scoenzyme A	HMDB
S-(3-Hydroxyhexadecanoate	HMDB
S-(3-Hydroxyhexadecanoate)coenzyme A	HMDB
S-(3-Hydroxyhexadecanoic acid	HMDB
S-DL-3-Hydroxyhexadecanoate	HMDB
S-DL-3-Hydroxyhexadecanoic acid	HMDB
3-Hydroxyhexadecanoyl-CoA	HMDB
3-Hydroxyhexadecanoyl-coenzyme A	HMDB

Molecular Formula

C₃₇H₆₆N₇O₁₈P₃S

Average Mass

1021.942

Monoisotopic Mass

1021.339788569

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

35106-50-4

SMILES

CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32?,36+/m0/s1

InChI Key

DEHLMTDDPWDRDR-QQOJFMBSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.14 g/L	ALOGPS
logP	1.68	ALOGPS
logP	-1.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	238.16 m³·mol⁻¹	ChemAxon
Polarizability	100.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-4903110201-5c625add946cedeba8fd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0913130000-d6cef11122d96c9fb376	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000100-8d7d4b3ad4d074a7843f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0g1i-9670331410-7d32679c05799895d716	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4920201000-cd5080910a861d80fc42	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-fbfb99f57376aea60156	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-9000000001-05072eea992abb5f2395	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01yc-3000100098-6c40c412026538d46263	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0101490000-0ed7def0065ebb0477bb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-30c47ac3be95c4e52760	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0l90-9200101220-df47e7774864d969c394	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbm-9305604617-7125cce3b8fd55475b9c	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192046	3-hydroxyacyl-CoA dehydrogenase type-2	Unknown	Q99714	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192048	Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	Unknown	Q16836	Homo sapiens
MMDBp0192055	Enoyl-CoA hydratase, mitochondrial	Enzyme	P30084	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens
MMDBp0196553	Lambda-crystallin homolog	Unknown	Q9Y2S2	Homo sapiens
MMDBp0196554	Elongation of very long chain fatty acids protein 2	Unknown	Q9NXB9	Homo sapiens
MMDBp0196555	Elongation of very long chain fatty acids protein 1	Unknown	Q9BW60	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0002671	(S)-3-Hydroxyhexadecanoyl-CoA	3-Oxohexadecanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0002672	(S)-3-Hydroxyhexadecanoyl-CoA	3-Oxohexadecanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0002673	(2E)-Hexadecenoyl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	8012501 8188243
MMDBr0002674	(2E)-Hexadecenoyl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	8012501 8188243
MMDBr0005088	(S)-3-Hydroxyhexadecanoyl-CoA	3-Hydroxyhexadecanoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	15794660
MMDBr0005252	Palmityl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	9510849 10657369
MMDBr0005321	(S)-3-Hydroxyhexadecanoyl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	diazepam binding inhibitor (GABA receptor modulator, acyl-CoA binding protein)	VMH	20511713 11859412 16908521 8001684
MMDBr0007762	(S)-3-Hydroxyhexadecanoyl-CoA	(2E)-Hexadecenoyl-CoA	Not Available	VMH	30371894
MMDBr0007859	3-Oxohexadecanoyl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	Not Available	VMH	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	129	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	159	Pig ; Human feces; Human ; Human pleural fluid plaque; Human subgingival plaque; Cattle ; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	65	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	14	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Fusobacteria	17	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0003932

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023251

KNApSAcK ID

Not Available

Chemspider ID

389498

KEGG Compound ID

C05258

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440600

PDB ID

Not Available

ChEBI ID

27402

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ventura FV, Ruiter JP, Ijlst L, Almeida IT, Wanders RJ: Inhibition of oxidative phosphorylation by palmitoyl-CoA in digitonin permeabilized fibroblasts: implications for long-chain fatty acid beta-oxidation disorders. Biochim Biophys Acta. 1995 Aug 15;1272(1):14-20. doi: 10.1016/0925-4439(95)00064-b. [PubMed:7662716 ]
Ventura FV, Ruiter JP, Ijlst L, de Almeida IT, Wanders RJ: Inhibitory effect of 3-hydroxyacyl-CoAs and other long-chain fatty acid beta-oxidation intermediates on mitochondrial oxidative phosphorylation. J Inherit Metab Dis. 1996;19(2):161-4. doi: 10.1007/BF01799419. [PubMed:8739955 ]
Hunt MC, Solaas K, Kase BF, Alexson SE: Characterization of an acyl-coA thioesterase that functions as a major regulator of peroxisomal lipid metabolism. J Biol Chem. 2002 Jan 11;277(2):1128-38. doi: 10.1074/jbc.M106458200. Epub 2001 Oct 22. [PubMed:11673457 ]

Showing metabocard for (S)-3-Hydroxyhexadecanoyl-CoA (MMDBc0029734)

MOL for #<Metabolite:0x00007fdaf15b4518>

3D MOL for #<Metabolite:0x00007fdaf15b4518>

3D SDF for #<Metabolite:0x00007fdaf15b4518>

3D-SDF for #<Metabolite:0x00007fdaf15b4518>

PDB for #<Metabolite:0x00007fdaf15b4518>

3D PDB for #<Metabolite:0x00007fdaf15b4518>

SMILES for #<Metabolite:0x00007fdaf15b4518>

INCHI for #<Metabolite:0x00007fdaf15b4518>

Structure for #<Metabolite:0x00007fdaf15b4518>

3D Structure for #<Metabolite:0x00007fdaf15b4518>