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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-18 04:37:09 UTC

Update Date

2022-11-30 20:09:14 UTC

HMDB ID

HMDB0294900

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(TXB2/0:0/13:0)

Description

DG(TXB2/0:0/13:0) belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring. Based on a literature review very few articles have been published on DG(TXB2/0:0/13:0).

Structure

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


  Mrv1652309182106372D          

 45 45  0  0  1  0            999 V2000
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 28 45  1  6  0  0  0
M  END

HMDB0294900
     RDKit          3D
DG(TXB2/0:0/13:0)
109109  0  0  0  0  0  0  0  0999 V2000
   12.3121   -2.7458    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7421   -2.3535    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1206   -1.1296    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032    0.1785    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    0.2709    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6230    1.6575    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1193    1.6720    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    1.3413   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    1.4336   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.4895    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    0.5581    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    1.9175    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.8976    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.8208    0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    2.9897    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    3.2850    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.6239    2.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4304    2.8249    3.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    1.2325    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    1.2179    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.1133   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -0.9276    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    0.1449   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -1.0814   -2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.3090   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -2.5509   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -2.6637   -2.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -1.5096   -3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -1.5047   -2.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2307   -2.6063   -3.2061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7481   -3.1235   -4.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748   -3.6912   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107   -3.7878   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4624   -4.1605    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -2.6673   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.4734   -1.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8662   -1.2615   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -0.1639   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9487   -0.0016   -0.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6693   -1.1921   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0193    0.3728    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4845    0.5076    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7253    0.8818    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0768    2.2189    2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6533    3.3095    2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004   -2.3441    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2679   -3.8707    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024   -2.6665    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1027   -2.3303    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3348   -3.1990    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9404   -1.2240   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2634   -1.0869    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0406    0.5623    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9673    0.9425   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    0.0062   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6624   -0.4130    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466    1.9872    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777    2.3436    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.7123    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515    0.9915    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7737    0.2770   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349    1.9797   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222    1.1999   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    2.5005   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7467    0.8032    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137   -0.5479    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    0.2026   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -0.1573    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    2.6846    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    2.1787    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    3.0192    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    4.4101    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    3.1856    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    1.9696    3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    0.9540    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.4400    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965    1.0299   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.3187   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -1.0293   -3.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.0078   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -1.5296   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -0.4310   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -3.4613   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -3.6905   -3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -1.4118   -4.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -0.5784   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -0.4943   -3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2214   -2.1435   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375   -4.1010   -4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6502   -3.6754   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901   -4.6652   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9562   -4.6210   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0746    0.5951   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4814    0.8114   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1444   -1.1066   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4966    1.3376    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5808   -0.4237    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0280   -0.4624    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9941    1.2188    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2235    0.1396    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8023    0.8695    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2378    2.4655    4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9875    2.1019    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5468    2.8655    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9977    4.1867    2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8810    3.6101    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
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 36 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
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  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  1
 18 74  1  0
 19 75  1  0
 19 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  6
 30 88  1  6
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 34 93  1  0
 36 94  1  1
 37 95  1  0
 38 96  1  0
 39 97  1  6
 40 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 44105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 45109  1  0
M  END


  Mrv1652309182106372D          

 45 45  0  0  1  0            999 V2000
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 28 45  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0294900

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H64O9/c1-3-5-7-8-9-10-11-12-13-18-22-34(40)43-27-30(38)28-44-35(41)23-19-15-14-17-21-31-32(39)26-36(42)45-33(31)25-24-29(37)20-16-6-4-2/h14,17,24-25,29-33,36-39,42H,3-13,15-16,18-23,26-28H2,1-2H3/b17-14-,25-24+/t29-,30-,31-,32-,33+,36?/m0/s1

> <INCHI_KEY>
LWZOTWUBGFSVQR-NWPYRXONSA-N

> <FORMULA>
C36H64O9

> <MOLECULAR_WEIGHT>
640.899

> <EXACT_MASS>
640.455033641

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.79185675436591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl tridecanoate

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
7.335789750999997

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.603893099186966

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.348172390836556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
177.9967

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0294900
     RDKit          3D
DG(TXB2/0:0/13:0)
109109  0  0  0  0  0  0  0  0999 V2000
   12.3121   -2.7458    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7421   -2.3535    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1206   -1.1296    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032    0.1785    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    0.2709    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6230    1.6575    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1193    1.6720    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    1.3413   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    1.4336   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.4895    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    0.5581    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    1.9175    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.8976    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.8208    0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    2.9897    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    3.2850    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.6239    2.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4304    2.8249    3.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    1.2325    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    1.2179    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.1133   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -0.9276    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    0.1449   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -1.0814   -2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.3090   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -2.5509   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -2.6637   -2.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -1.5096   -3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -1.5047   -2.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2307   -2.6063   -3.2061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7481   -3.1235   -4.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748   -3.6912   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107   -3.7878   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4624   -4.1605    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -2.6673   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.4734   -1.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8662   -1.2615   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -0.1639   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9487   -0.0016   -0.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6693   -1.1921   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0193    0.3728    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4845    0.5076    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7253    0.8818    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0768    2.2189    2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6533    3.3095    2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004   -2.3441    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2679   -3.8707    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024   -2.6665    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1027   -2.3303    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3348   -3.1990    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9404   -1.2240   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2634   -1.0869    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0406    0.5623    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9673    0.9425   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    0.0062   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6624   -0.4130    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466    1.9872    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777    2.3436    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.7123    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515    0.9915    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7737    0.2770   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349    1.9797   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222    1.1999   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    2.5005   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7467    0.8032    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137   -0.5479    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    0.2026   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -0.1573    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    2.6846    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    2.1787    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    3.0192    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    4.4101    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    3.1856    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    1.9696    3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    0.9540    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.4400    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965    1.0299   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.3187   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -1.0293   -3.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.0078   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -1.5296   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -0.4310   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -3.4613   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -3.6905   -3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -1.4118   -4.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -0.5784   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -0.4943   -3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2214   -2.1435   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375   -4.1010   -4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6502   -3.6754   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901   -4.6652   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9562   -4.6210   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329   -4.4944    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -0.6820   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3565   -2.0146   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0746    0.5951   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4814    0.8114   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1444   -1.1066   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4966    1.3376    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5808   -0.4237    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0280   -0.4624    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9941    1.2188    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2235    0.1396    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8023    0.8695    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2378    2.4655    4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9875    2.1019    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5468    2.8655    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9977    4.1867    2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8810    3.6101    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 36 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  1
 18 74  1  0
 19 75  1  0
 19 76  1  0
 23 77  1  0
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 24 79  1  0
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 28 86  1  0
 29 87  1  6
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 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 34 93  1  0
 36 94  1  1
 37 95  1  0
 38 96  1  0
 39 97  1  6
 40 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 44105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 45109  1  0
M  END

HEADER    PROTEIN                                 18-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-21         0                                  
HETATM    1  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    1   28                                                       
CONECT   28   27   29   45                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   28                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

COMPND    HMDB0294900
HETATM    1  C1  UNL     1      12.312  -2.746   0.934  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.742  -2.353   0.914  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.121  -1.130   0.179  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.603   0.179   0.600  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.117   0.271   0.570  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.623   1.658   0.945  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.119   1.672   0.905  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.518   1.341  -0.417  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.015   1.434  -0.386  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.433   0.490   0.613  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.911   0.558   0.625  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.411   1.917   0.977  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.904   1.898   0.922  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.351   0.821   0.635  1.00  0.00           O  
HETATM   15  O2  UNL     1       3.154   2.990   1.165  1.00  0.00           O  
HETATM   16  C14 UNL     1       1.839   3.285   1.193  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.010   2.624   2.229  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.430   2.825   3.526  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.598   1.232   1.875  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.310   1.218   0.493  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.161   0.113  -0.208  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.348  -0.928   0.450  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.432   0.145  -1.652  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.128  -1.081  -2.113  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.495  -1.309  -1.531  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.057  -2.551  -2.108  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.151  -2.664  -2.835  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.959  -1.510  -3.164  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.382  -1.505  -2.699  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.231  -2.606  -3.206  1.00  0.00           C  
HETATM   31  O6  UNL     1      -6.748  -3.124  -4.437  1.00  0.00           O  
HETATM   32  C26 UNL     1      -7.575  -3.691  -2.252  1.00  0.00           C  
HETATM   33  C27 UNL     1      -6.711  -3.788  -1.041  1.00  0.00           C  
HETATM   34  O7  UNL     1      -7.462  -4.161   0.079  1.00  0.00           O  
HETATM   35  O8  UNL     1      -6.009  -2.667  -0.721  1.00  0.00           O  
HETATM   36  C28 UNL     1      -6.474  -1.473  -1.188  1.00  0.00           C  
HETATM   37  C29 UNL     1      -7.866  -1.261  -0.754  1.00  0.00           C  
HETATM   38  C30 UNL     1      -8.557  -0.164  -1.069  1.00  0.00           C  
HETATM   39  C31 UNL     1      -9.949  -0.002  -0.609  1.00  0.00           C  
HETATM   40  O9  UNL     1     -10.669  -1.192  -0.809  1.00  0.00           O  
HETATM   41  C32 UNL     1     -10.019   0.373   0.866  1.00  0.00           C  
HETATM   42  C33 UNL     1     -11.485   0.508   1.203  1.00  0.00           C  
HETATM   43  C34 UNL     1     -11.725   0.882   2.638  1.00  0.00           C  
HETATM   44  C35 UNL     1     -11.077   2.219   2.958  1.00  0.00           C  
HETATM   45  C36 UNL     1     -11.653   3.309   2.070  1.00  0.00           C  
HETATM   46  H1  UNL     1      11.700  -2.344   0.085  1.00  0.00           H  
HETATM   47  H2  UNL     1      12.268  -3.871   0.732  1.00  0.00           H  
HETATM   48  H3  UNL     1      11.802  -2.667   1.918  1.00  0.00           H  
HETATM   49  H4  UNL     1      14.103  -2.330   1.975  1.00  0.00           H  
HETATM   50  H5  UNL     1      14.335  -3.199   0.454  1.00  0.00           H  
HETATM   51  H6  UNL     1      13.940  -1.224  -0.934  1.00  0.00           H  
HETATM   52  H7  UNL     1      15.263  -1.087   0.216  1.00  0.00           H  
HETATM   53  H8  UNL     1      14.041   0.562   1.554  1.00  0.00           H  
HETATM   54  H9  UNL     1      13.967   0.942  -0.164  1.00  0.00           H  
HETATM   55  H10 UNL     1      11.684   0.006  -0.401  1.00  0.00           H  
HETATM   56  H11 UNL     1      11.662  -0.413   1.342  1.00  0.00           H  
HETATM   57  H12 UNL     1      11.947   1.987   1.938  1.00  0.00           H  
HETATM   58  H13 UNL     1      11.978   2.344   0.139  1.00  0.00           H  
HETATM   59  H14 UNL     1       9.790   2.712   1.168  1.00  0.00           H  
HETATM   60  H15 UNL     1       9.751   0.992   1.720  1.00  0.00           H  
HETATM   61  H16 UNL     1       9.774   0.277  -0.699  1.00  0.00           H  
HETATM   62  H17 UNL     1       9.935   1.980  -1.231  1.00  0.00           H  
HETATM   63  H18 UNL     1       7.622   1.200  -1.417  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.760   2.501  -0.157  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.747   0.803   1.637  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.714  -0.548   0.404  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.550   0.203  -0.360  1.00  0.00           H  
HETATM   68  H23 UNL     1       5.572  -0.157   1.414  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.797   2.685   0.279  1.00  0.00           H  
HETATM   70  H25 UNL     1       5.673   2.179   2.024  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.386   3.019   0.170  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.699   4.410   1.255  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.053   3.186   2.171  1.00  0.00           H  
HETATM   74  H29 UNL     1       1.676   1.970   3.931  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.361   0.954   2.431  1.00  0.00           H  
HETATM   76  H31 UNL     1       1.299   0.440   2.159  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.096   1.030  -1.848  1.00  0.00           H  
HETATM   78  H33 UNL     1       0.533   0.319  -2.214  1.00  0.00           H  
HETATM   79  H34 UNL     1      -1.188  -1.029  -3.234  1.00  0.00           H  
HETATM   80  H35 UNL     1      -0.534  -2.008  -1.914  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.336  -1.530  -0.421  1.00  0.00           H  
HETATM   82  H37 UNL     1      -3.125  -0.431  -1.535  1.00  0.00           H  
HETATM   83  H38 UNL     1      -2.460  -3.461  -1.876  1.00  0.00           H  
HETATM   84  H39 UNL     1      -4.373  -3.690  -3.154  1.00  0.00           H  
HETATM   85  H40 UNL     1      -4.948  -1.412  -4.305  1.00  0.00           H  
HETATM   86  H41 UNL     1      -4.491  -0.578  -2.830  1.00  0.00           H  
HETATM   87  H42 UNL     1      -6.788  -0.494  -3.017  1.00  0.00           H  
HETATM   88  H43 UNL     1      -8.221  -2.143  -3.510  1.00  0.00           H  
HETATM   89  H44 UNL     1      -6.637  -4.101  -4.348  1.00  0.00           H  
HETATM   90  H45 UNL     1      -8.650  -3.675  -1.906  1.00  0.00           H  
HETATM   91  H46 UNL     1      -7.490  -4.665  -2.811  1.00  0.00           H  
HETATM   92  H47 UNL     1      -5.956  -4.621  -1.170  1.00  0.00           H  
HETATM   93  H48 UNL     1      -6.833  -4.494   0.751  1.00  0.00           H  
HETATM   94  H49 UNL     1      -5.791  -0.682  -0.790  1.00  0.00           H  
HETATM   95  H50 UNL     1      -8.356  -2.015  -0.158  1.00  0.00           H  
HETATM   96  H51 UNL     1      -8.075   0.595  -1.667  1.00  0.00           H  
HETATM   97  H52 UNL     1     -10.481   0.811  -1.140  1.00  0.00           H  
HETATM   98  H53 UNL     1     -11.144  -1.107  -1.691  1.00  0.00           H  
HETATM   99  H54 UNL     1      -9.497   1.338   1.000  1.00  0.00           H  
HETATM  100  H55 UNL     1      -9.581  -0.424   1.505  1.00  0.00           H  
HETATM  101  H56 UNL     1     -12.028  -0.462   1.046  1.00  0.00           H  
HETATM  102  H57 UNL     1     -11.994   1.219   0.510  1.00  0.00           H  
HETATM  103  H58 UNL     1     -11.223   0.140   3.315  1.00  0.00           H  
HETATM  104  H59 UNL     1     -12.802   0.869   2.899  1.00  0.00           H  
HETATM  105  H60 UNL     1     -11.238   2.466   4.032  1.00  0.00           H  
HETATM  106  H61 UNL     1      -9.987   2.102   2.814  1.00  0.00           H  
HETATM  107  H62 UNL     1     -12.547   2.866   1.547  1.00  0.00           H  
HETATM  108  H63 UNL     1     -11.998   4.187   2.675  1.00  0.00           H  
HETATM  109  H64 UNL     1     -10.881   3.610   1.327  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   71   72
CONECT   17   18   19   73
CONECT   18   74
CONECT   19   20   75   76
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   27   83
CONECT   27   28   84
CONECT   28   29   85   86
CONECT   29   30   36   87
CONECT   30   31   32   88
CONECT   31   89
CONECT   32   33   90   91
CONECT   33   34   35   92
CONECT   34   93
CONECT   35   36
CONECT   36   37   94
CONECT   37   38   38   95
CONECT   38   39   96
CONECT   39   40   41   97
CONECT   40   98
CONECT   41   42   99  100
CONECT   42   43  101  102
CONECT   43   44  103  104
CONECT   44   45  105  106
CONECT   45  107  108  109
END

HMDB0294900
     RDKit          3D
DG(TXB2/0:0/13:0)
109109  0  0  0  0  0  0  0  0999 V2000
   12.3121   -2.7458    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7421   -2.3535    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1206   -1.1296    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032    0.1785    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    0.2709    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6230    1.6575    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1193    1.6720    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    1.3413   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    1.4336   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.4895    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    0.5581    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    1.9175    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.8976    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.8208    0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8389    3.2850    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4304    2.8249    3.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0087   -2.6673   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.4734   -1.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8662   -1.2615   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -0.1639   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9487   -0.0016   -0.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.0768    2.2189    2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6533    3.3095    2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004   -2.3441    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6624   -0.4130    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466    1.9872    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856    3.0192    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl tridecanoic acid	HMDB

Chemical Formula

C₃₆H₆₄O₉

Average Molecular Weight

640.899

Monoisotopic Molecular Weight

640.455033641

IUPAC Name

(2S)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl tridecanoate

Traditional Name

(2S)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl tridecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C36H64O9/c1-3-5-7-8-9-10-11-12-13-18-22-34(40)43-27-30(38)28-44-35(41)23-19-15-14-17-21-31-32(39)26-36(42)45-33(31)25-24-29(37)20-16-6-4-2/h14,17,24-25,29-33,36-39,42H,3-13,15-16,18-23,26-28H2,1-2H3/b17-14-,25-24+/t29-,30-,31-,32-,33+,36?/m0/s1

InChI Key

LWZOTWUBGFSVQR-NWPYRXONSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Thromboxanes

Alternative Parents

Substituents

Thromboxane
Diradylglycerol
Diacylglycerol
1,3-acyl-sn-glycerol
Fatty alcohol
Glycerolipid
Fatty acid ester
Oxane
Dicarboxylic acid or derivatives
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0294900)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.08	ALOGPS
logP	7.34	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	178 m³·mol⁻¹	ChemAxon
Polarizability	76.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	261.038	32859911
AllCCS	[M+H-H2O]+	260.574	32859911
AllCCS	[M+Na]+	261.536	32859911
AllCCS	[M+NH4]+	261.43	32859911
AllCCS	[M-H]-	250.681	32859911
AllCCS	[M+Na-2H]-	255.576	32859911
AllCCS	[M+HCOO]-	261.057	32859911
DeepCCS	[M+H]+	251.911	30932474
DeepCCS	[M-H]-	250.086	30932474
DeepCCS	[M-2H]-	283.328	30932474
DeepCCS	[M+Na]+	257.517	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	21.4647 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4505.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	286.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	644.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1065.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	841.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	246.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2250.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	866.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2325.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	717.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	587.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	177.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	273.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(TXB2/0:0/13:0) 10V, Positive-QTOF	splash10-05fr-2111219000-eb172a82cb15aec23afd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(TXB2/0:0/13:0) 20V, Positive-QTOF	splash10-05dj-9304803000-5431cca609b5c5ed7833	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(TXB2/0:0/13:0) 40V, Positive-QTOF	splash10-05p7-9300000000-098e5520b6ed31d74167	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(TXB2/0:0/13:0) 10V, Negative-QTOF	splash10-0uxr-2029202000-691bc0b25827e837a6f7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(TXB2/0:0/13:0) 20V, Negative-QTOF	splash10-0pvi-8159502000-f43a01105ca4496c928e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(TXB2/0:0/13:0) 40V, Negative-QTOF	splash10-0w2i-6988000000-397adb84ff878eed85f5	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157003007

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(TXB2/0:0/13:0) (HMDB0294900)

MOL for HMDB0294900 (DG(TXB2/0:0/13:0))

3D MOL for HMDB0294900 (DG(TXB2/0:0/13:0))

3D SDF for HMDB0294900 (DG(TXB2/0:0/13:0))

3D-SDF for HMDB0294900 (DG(TXB2/0:0/13:0))

PDB for HMDB0294900 (DG(TXB2/0:0/13:0))

3D PDB for HMDB0294900 (DG(TXB2/0:0/13:0))

SMILES for HMDB0294900 (DG(TXB2/0:0/13:0))

INCHI for HMDB0294900 (DG(TXB2/0:0/13:0))

Structure for HMDB0294900 (DG(TXB2/0:0/13:0))

3D Structure for HMDB0294900 (DG(TXB2/0:0/13:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters