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Showing metabocard for (S)-3-Hydroxyhexadecanoyl-CoA (HMDB0003932)

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enzymes (9) Show 9 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:26:45 UTC
Update Date2022-03-07 02:49:19 UTC
HMDB IDHMDB0003932
Secondary Accession Numbers
  • HMDB03932
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 peroxisomal acyl-CoA thioesterase 2 (PTE-2, EC 3.1.2.2), which is localized in the peroxisome. The peroxisomal beta-oxidation system contains two sets of enzymes, one of which is involved in the oxidation of branched chain fatty acids and intermediates in the hepatic bile acid biosynthetic pathway and consists of one or two branched-chain acyl-CoA oxidase(s), a D-specific bifunctional protein and the sterol carrier-like protein x (SCPx). Peroxisomes are cellular organelles present in all eukaryotic cells. They play an indispensable role in the metabolism of a variety of lipids including very long-chain fatty acids, dicarboxylic fatty acids, bile acids, prostaglandins, leukotrienes, thromboxanes, pristanic acid, and xenobiotic fatty acids. (S)-3-Hydroxyhexadecanoyl-CoA may accumulate intracellularly in certain long-chain fatty acid/j-oxidation deficiencies. Succinate-driven synthesis of ATP from ADP and phosphate is progressively inhibited by increasing concentrations of (S)-3-Hydroxyhexadecanoyl-CoA. (PMID: 11673457 , 8739955 , 7662716 ).
Structure
Data?1582752290
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003932 ((S)-3-Hydroxyhexadecanoyl-CoA)


  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
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 22 64  2  0  0  0  0
 33 23  1  1  0  0  0
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 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
Download

3D MOL for HMDB0003932 ((S)-3-Hydroxyhexadecanoyl-CoA)

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
    8.7795   -2.0584    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488   -3.0675    3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736   -0.7521    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013   -0.9295    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.2490    3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137    2.0478    4.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007    3.6037    5.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    1.9293    5.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204    3.2064    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    3.2218    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    4.9470    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    4.9980    4.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    3.2676    4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    4.7908    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    6.1945    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    4.9214    3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    2.8006    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784    3.3150    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.1485    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    5.1497    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    5.5452   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    3.8741   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    3.2879    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    4.5834   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    3.1972   -3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -0.1630   -4.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -2.9098   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -2.7281   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -2.6931   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7989   -2.5877   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3910   -3.4136   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5282   -0.0176   -5.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0207   -0.5401   -6.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    0.5453   -5.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767   -4.6453   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -4.9211   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -4.5291   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -7.2884    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647   -8.0659   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 14 16  1  0
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 26 27  1  0
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 36 37  1  0
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 48 59  1  0
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 21100  1  0
 21101  1  0
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 54126  1  0
 56127  1  0
 59128  1  6
 60129  1  0
 61130  1  6
 65131  1  0
 66132  1  0
M  END
Download

3D SDF for HMDB0003932 ((S)-3-Hydroxyhexadecanoyl-CoA)


  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
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 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
> <DATABASE_ID>
HMDB0003932

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0003932 ((S)-3-Hydroxyhexadecanoyl-CoA)

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
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M  END
Download

PDB for HMDB0003932 ((S)-3-Hydroxyhexadecanoyl-CoA)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      45.402 -14.142   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      20.618 -13.524   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      25.423 -15.433   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      28.077 -15.159   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      21.520 -18.150   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      19.585 -14.666   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.611 -17.373   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.176 -16.336   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.650 -12.381   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.475 -12.491   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      26.671 -14.530   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      21.760 -14.556   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.326 -16.680   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.483 -15.787   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.520 -14.185   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      33.700 -17.674   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      28.705 -13.753   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.448 -16.564   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      49.619 -16.029   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.631 -13.707   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      46.966 -16.303   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      39.937 -13.159   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      19.576 -20.087   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      19.576 -22.566   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      16.785 -19.786   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      15.451 -22.097   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      16.785 -24.407   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      36.195 -15.868   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      41.501 -15.319   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      20.059 -16.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.151 -17.376   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.522 -16.610   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.054 -18.624   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.770 -15.707   0.000  0.00  0.00           C+0
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
Download

3D PDB for HMDB0003932 ((S)-3-Hydroxyhexadecanoyl-CoA)

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
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SMILES for HMDB0003932 ((S)-3-Hydroxyhexadecanoyl-CoA)

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
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INCHI for HMDB0003932 ((S)-3-Hydroxyhexadecanoyl-CoA)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-3-Hydroxyhexadecanoyl-coenzyme AHMDB
(S)-3-Hydroxypalmitoyl-coenzyme AHMDB
b-Hydroxypalmitoyl-CoAHMDB
b-Hydroxypalmitoyl-coenzyme AHMDB
beta-Hydroxypalmitoyl-CoAHMDB
beta-Hydroxypalmitoyl-coenzyme AHMDB
DL-3-Hydroxyhexadecanoyl-S-coenzyme AHMDB
DL-3-Hydroxyhexadecanoyl-scoaHMDB
DL-3-Hydroxyhexadecanoyl-Scoenzyme AHMDB
S-(3-HydroxyhexadecanoateHMDB
S-(3-Hydroxyhexadecanoate)coenzyme AHMDB
S-(3-Hydroxyhexadecanoic acidHMDB
S-DL-3-HydroxyhexadecanoateHMDB
S-DL-3-Hydroxyhexadecanoic acidHMDB
3-Hydroxyhexadecanoyl-CoAHMDB
3-Hydroxyhexadecanoyl-coenzyme AHMDB
Chemical FormulaC37H66N7O18P3S
Average Molecular Weight1021.942
Monoisotopic Molecular Weight1021.339788569
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 Number35106-50-4
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 KeyDEHLMTDDPWDRDR-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.481Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.14 g/LALOGPS
logP1.68ALOGPS
logP-1.7ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity238.16 m³·mol⁻¹ChemAxon
Polarizability100.09 ųChemAxon
Number of Rings3ChemAxon
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]-275.23730932474
DeepCCS[M+Na]+248.46330932474
AllCCS[M+H]+294.932859911
AllCCS[M+H-H2O]+295.632859911
AllCCS[M+NH4]+294.332859911
AllCCS[M+Na]+294.132859911
AllCCS[M-H]-297.532859911
AllCCS[M+Na-2H]-303.132859911
AllCCS[M+HCOO]-309.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 10V, Positive-QTOFsplash10-000i-4903110201-5c625add946cedeba8fd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0913130000-d6cef11122d96c9fb3762015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900000100-8d7d4b3ad4d074a7843f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 10V, Negative-QTOFsplash10-0g1i-9670331410-7d32679c05799895d7162015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 20V, Negative-QTOFsplash10-001i-4920201000-cd5080910a861d80fc422015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 40V, Negative-QTOFsplash10-057i-6900100000-fbfb99f57376aea601562015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 10V, Positive-QTOFsplash10-0fk9-9000000001-05072eea992abb5f23952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 20V, Positive-QTOFsplash10-01yc-3000100098-6c40c412026538d462632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 40V, Positive-QTOFsplash10-014i-0101490000-0ed7def0065ebb0477bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 10V, Negative-QTOFsplash10-00di-9000000000-30c47ac3be95c4e527602021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 20V, Negative-QTOFsplash10-0l90-9200101220-df47e7774864d969c3942021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxyhexadecanoyl-CoA 40V, Negative-QTOFsplash10-0fbm-9305604617-7125cce3b8fd55475b9c2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB023251
KNApSAcK IDNot Available
Chemspider ID389498
KEGG Compound IDC05258
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440600
PDB IDNot Available
ChEBI ID27402
Food Biomarker OntologyNot Available
VMH ID3HHDCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceAl-Arif, Adhid; Blecher, Melvin. Chemical synthesis of carnitine and coenzyme A esters of the b-substituted intermediates of hexadecanoic acid metabolism. Biochimica et Biophysica Acta, Lipids and Lipid Metabolism (1971), 248(3), 416-29.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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. Epub 2001 Oct 22. [PubMed:11673457 ]
  2. 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. [PubMed:8739955 ]
  3. 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. [PubMed:7662716 ]

Enzymes

Enzyme Details
1. 3-hydroxyacyl-CoA dehydrogenase type-2
General function:
Involved in oxidoreductase activity
Specific function:
Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:
HSD17B10
Uniprot ID:
Q99714
Molecular weight:
25983.695
Enzyme Details
2. Peroxisomal bifunctional enzyme
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
EHHADH
Uniprot ID:
Q08426
Molecular weight:
69153.26
Reactions
(S)-3-Hydroxyhexadecanoyl-CoA + NAD → 3-Oxohexadecanoyl-CoA + NADH + Hydrogen Iondetails
(S)-3-Hydroxyhexadecanoyl-CoA → (2E)-Hexadecenoyl-CoA + Waterdetails
Enzyme Details
3. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial
General function:
Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:
Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:
HADH
Uniprot ID:
Q16836
Molecular weight:
36035.11
Reactions
(S)-3-Hydroxyhexadecanoyl-CoA + NAD → 3-Oxohexadecanoyl-CoA + NADH + Hydrogen Iondetails
Enzyme Details
4. Enoyl-CoA hydratase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:
ECHS1
Uniprot ID:
P30084
Molecular weight:
31387.085
Reactions
(S)-3-Hydroxyhexadecanoyl-CoA → (2E)-Hexadecenoyl-CoA + Waterdetails
Enzyme Details
5. Trifunctional enzyme subunit alpha, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional subunit.
Gene Name:
HADHA
Uniprot ID:
P40939
Molecular weight:
82998.97
Reactions
(S)-3-Hydroxyhexadecanoyl-CoA + NAD → 3-Oxohexadecanoyl-CoA + NADH + Hydrogen Iondetails
(S)-3-Hydroxyhexadecanoyl-CoA → (2E)-Hexadecenoyl-CoA + Waterdetails
Enzyme Details
6. Peroxisomal multifunctional enzyme type 2
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:
HSD17B4
Uniprot ID:
P51659
Molecular weight:
79685.715
Enzyme Details
7. Lambda-crystallin homolog
General function:
Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
CRYL1
Uniprot ID:
Q9Y2S2
Molecular weight:
35418.91
Enzyme Details
8. Elongation of very long chain fatty acids protein 2
General function:
Involved in fatty acid biosynthetic process
Specific function:
Condensing enzyme that catalyzes the synthesis of polyunsaturated very long chain fatty acid (C20- and C22-PUFA). Acts specifically toward polyunsaturated acyl-CoA with the higher activity toward C20:4(n-6) acyl-CoA.
Gene Name:
ELOVL2
Uniprot ID:
Q9NXB9
Molecular weight:
34584.435
Enzyme Details
9. Elongation of very long chain fatty acids protein 1
General function:
Involved in protein binding
Specific function:
Condensing enzyme that catalyzes the synthesis of both saturated and monounsaturated very long chain fatty acids. Exhibits activity toward saturated C18 to C26 acyl-CoA substrates, with the highest activity towards C22:0 acyl-CoA. Important for saturated C24:0 and monounsaturated C24:1 sphingolipid synthesis.
Gene Name:
ELOVL1
Uniprot ID:
Q9BW60
Molecular weight:
32662.49