MiMeDB: Showing metabocard for UDP-2,3-bis(O-(3R)-3-Hydroxymyristoyl)-alpha-D-glucosamine (MMDBc0031769)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:48:34 UTC

Update Date

2022-08-31 18:24:30 UTC

Metabolite ID

MMDBc0031769

Metabolite Identification

Common Name

UDP-2,3-bis(O-(3R)-3-Hydroxymyristoyl)-alpha-D-glucosamine

Description

UDP-2,3-bis(O-(3R)-3-Hydroxymyristoyl)-alpha-D-glucosamine is an intermediate in Lipid IVA synthesis. It is a substrate for the enzyme UDP-2,3-diacylglucosamine diphosphatase which catalyzes the reaction UDP-2,3-bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine + H2O = 2,3-bis[(3R)-3-hydroxymyristoyl]-beta-D-glucosaminyl 1-phosphate + UMP.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101211182D          

 79 81  0  0  0  0            999 V2000
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3221   -5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9865   -6.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5282   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.2427   -8.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1426   -5.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9964   -9.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5484   -8.6869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1359   -7.9725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2919   -7.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6275   -6.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4715   -7.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4781   -4.9578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1679  -10.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3689   -8.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -7.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6387   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3289   -8.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -8.1395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204   -6.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5650   -9.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9025   -8.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5715  -10.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -5.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8440   -9.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -8.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  2  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  1  0  0  0
 32 28  1  1  0  0  0
 33 23  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 37 32  1  0  0  0  0
 38 31  1  0  0  0  0
 39 37  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 44 34  2  0  0  0  0
 36 44  1  6  0  0  0
 45 33  2  0  0  0  0
 45 43  1  0  0  0  0
 46 24  1  0  0  0  0
 41 46  1  1  0  0  0
 46 43  1  0  0  0  0
 47 27  1  0  0  0  0
 29 48  1  1  0  0  0
 30 49  1  6  0  0  0
 50 33  1  0  0  0  0
 34 51  1  4  0  0  0
 52 35  2  0  0  0  0
 37 53  1  6  0  0  0
 38 54  1  6  0  0  0
 39 55  1  6  0  0  0
 56 43  2  0  0  0  0
 61 28  1  0  0  0  0
 62 32  1  0  0  0  0
 62 41  1  0  0  0  0
 63 31  1  0  0  0  0
 63 42  1  0  0  0  0
 64 35  1  0  0  0  0
 40 64  1  1  0  0  0
 42 65  1  6  0  0  0
 67 57  1  0  0  0  0
 67 58  2  0  0  0  0
 67 61  1  0  0  0  0
 67 66  1  0  0  0  0
 68 59  1  0  0  0  0
 68 60  2  0  0  0  0
 68 65  1  0  0  0  0
 68 66  1  0  0  0  0
 29 69  1  1  0  0  0
 30 70  1  6  0  0  0
 31 71  1  6  0  0  0
 32 72  1  6  0  0  0
 36 73  1  1  0  0  0
 37 74  1  1  0  0  0
 38 75  1  1  0  0  0
 39 76  1  1  0  0  0
 40 77  1  6  0  0  0
 41 78  1  6  0  0  0
 42 79  1  1  0  0  0
M  CHG  2  50  -1  51  -1
M  END


  Mrv0541 10101211182D          

 79 81  0  0  0  0            999 V2000
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3221   -5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9865   -6.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9964   -9.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5484   -8.6869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1359   -7.9725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2919   -7.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6275   -6.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4715   -7.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4781   -4.9578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7769   -7.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6387   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3289   -8.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -8.1395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204   -6.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5650   -9.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9025   -8.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5715  -10.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -5.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8440   -9.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -8.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9598   -7.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  2  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  1  0  0  0
 32 28  1  1  0  0  0
 33 23  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 37 32  1  0  0  0  0
 38 31  1  0  0  0  0
 39 37  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 44 34  2  0  0  0  0
 36 44  1  6  0  0  0
 45 33  2  0  0  0  0
 45 43  1  0  0  0  0
 46 24  1  0  0  0  0
 41 46  1  1  0  0  0
 46 43  1  0  0  0  0
 47 27  1  0  0  0  0
 29 48  1  1  0  0  0
 30 49  1  6  0  0  0
 50 33  1  0  0  0  0
 34 51  1  4  0  0  0
 52 35  2  0  0  0  0
 37 53  1  6  0  0  0
 38 54  1  6  0  0  0
 39 55  1  6  0  0  0
 56 43  2  0  0  0  0
 61 28  1  0  0  0  0
 62 32  1  0  0  0  0
 62 41  1  0  0  0  0
 63 31  1  0  0  0  0
 63 42  1  0  0  0  0
 64 35  1  0  0  0  0
 40 64  1  1  0  0  0
 42 65  1  6  0  0  0
 67 57  1  0  0  0  0
 67 58  2  0  0  0  0
 67 61  1  0  0  0  0
 67 66  1  0  0  0  0
 68 59  1  0  0  0  0
 68 60  2  0  0  0  0
 68 65  1  0  0  0  0
 68 66  1  0  0  0  0
 29 69  1  1  0  0  0
 30 70  1  6  0  0  0
 31 71  1  6  0  0  0
 32 72  1  6  0  0  0
 36 73  1  1  0  0  0
 37 74  1  1  0  0  0
 38 75  1  1  0  0  0
 39 76  1  1  0  0  0
 40 77  1  6  0  0  0
 41 78  1  6  0  0  0
 42 79  1  1  0  0  0
M  CHG  2  50  -1  51  -1
M  END
> <DATABASE_ID>
MMDBc0031769

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-2/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1

> <INCHI_KEY>
KOJCFMYSTWNMQW-RUAJDYCTSA-L

> <FORMULA>
C43H75N3O20P2

> <MOLECULAR_WEIGHT>
1016.0112

> <EXACT_MASS>
1015.441914879

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
105.07246000175431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
5.063547259333331

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.15744599648484

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7346337604740985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6573576101780363

> <JCHEM_POLAR_SURFACE_AREA>
359.5800000000001

> <JCHEM_REFRACTIVITY>
262.1594000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   69  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   29                                                       
CONECT   22   20   30                                                       
CONECT   23   24   33                                                       
CONECT   24   23   46                                                       
CONECT   25   29   34                                                       
CONECT   26   30   35                                                       
CONECT   27   31   47                                                       
CONECT   28   32   61                                                       
CONECT   29   21   25   48   69                                             
CONECT   30   22   26   49   70                                             
CONECT   31   27   38   63   71                                             
CONECT   32   28   37   62   72                                             
CONECT   33   23   45   50                                                  
CONECT   34   25   44   51                                                  
CONECT   35   26   52   64                                                  
CONECT   36   40   42   44   73                                             
CONECT   37   32   39   53   74                                             
CONECT   38   31   40   54   75                                             
CONECT   39   37   41   55   76                                             
CONECT   40   36   38   64   77                                             
CONECT   41   39   46   62   78                                             
CONECT   42   36   63   65   79                                             
CONECT   43   45   46   56                                                  
CONECT   44   34   36                                                       
CONECT   45   33   43                                                       
CONECT   46   24   41   43                                                  
CONECT   47   27                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   43                                                            
CONECT   57   67                                                            
CONECT   58   67                                                            
CONECT   59   68                                                            
CONECT   60   68                                                            
CONECT   61   28   67                                                       
CONECT   62   32   41                                                       
CONECT   63   31   42                                                       
CONECT   64   35   40                                                       
CONECT   65   42   68                                                       
CONECT   66   67   68                                                       
CONECT   67   57   58   61   66                                             
CONECT   68   59   60   65   66                                             
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

Synonyms

Value	Source
UDP-2,3-Bis(3-hydroxymyristoyl)glucosamine	ChEBI
UDP-2,3-Bis(3-hydroxytetradecanoyl)glucosamine	ChEBI
UDP-2,3-Bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine(2-)	ChEBI
UDP-2-N,3-O-Bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine	ChEBI
UDP-2,3-Bis[(3R)-3-hydroxymyristoyl]-a-D-glucosamine(2-)	Generator
UDP-2,3-Bis[(3R)-3-hydroxymyristoyl]-α-D-glucosamine(2-)	Generator
UDP-2-N,3-O-Bis[(3R)-3-hydroxytetradecanoyl]-a-D-glucosamine	Generator
UDP-2-N,3-O-Bis[(3R)-3-hydroxytetradecanoyl]-α-D-glucosamine	Generator
UDP-2,3-Bis(O-(3R)-3-hydroxymyristoyl)-a-D-glucosamine	Generator
UDP-2,3-Bis(O-(3R)-3-hydroxymyristoyl)-α-D-glucosamine	Generator
(3R)-N-[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidic acid	Generator

Molecular Formula

C₄₃H₇₅N₃O₂₀P₂

Average Mass

1016.0112

Monoisotopic Mass

1015.441914879

IUPAC Name

(3R)-N-[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate

Traditional Name

(3R)-N-[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-2/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1

InChI Key

KOJCFMYSTWNMQW-RUAJDYCTSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Acylaminosugar
Saccharolipid
Pentose phosphate
Pentose-5-phosphate
N-acyl-alpha-hexosamine
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Beta-hydroxy acid
Fatty acid ester
Pyrimidone
Fatty amide
Hydropyrimidine
Hydroxy acid
Monosaccharide
N-acyl-amine
Organic phosphoric acid derivative
Oxane
Fatty acyl
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Vinylogous amide
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Urea
Lactam
Carboxamide group
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organic oxide
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nucleotide-sugar oxoanion (CHEBI:78847 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.65 g/L	ALOGPS
logP	3.32	ALOGPS
logP	5.06	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	359.58 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	262.16 m³·mol⁻¹	ChemAxon
Polarizability	105.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-9100000000-ff037811dffd71bb2f75	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-6420000009-b8b6523908978fb04445	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-5910001002-3e3c925ae584f1e111e4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-9000000001-1a49ddada35d93c31506	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9430010000-507653e03e5b6557f747	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0037-9441000000-773a819aef4b199daa61	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

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

OH-MYRISTOYL

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

78847

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for UDP-2,3-bis(O-(3R)-3-Hydroxymyristoyl)-alpha-D-glucosamine (MMDBc0031769)

MOL for #<Metabolite:0x00007f47059990c8>

3D MOL for #<Metabolite:0x00007f47059990c8>

3D SDF for #<Metabolite:0x00007f47059990c8>

3D-SDF for #<Metabolite:0x00007f47059990c8>

PDB for #<Metabolite:0x00007f47059990c8>

3D PDB for #<Metabolite:0x00007f47059990c8>

SMILES for #<Metabolite:0x00007f47059990c8>

INCHI for #<Metabolite:0x00007f47059990c8>

Structure for #<Metabolite:0x00007f47059990c8>

3D Structure for #<Metabolite:0x00007f47059990c8>