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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:26:43 UTC

Update Date

2021-09-24 10:26:43 UTC

HMDB ID

HMDB0304525

Secondary Accession Numbers

None

Metabolite Identification

Common Name

UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine

Description

Udp-3-o-(3-hydroxytetradecanoyl)-d-glucosamine is a member of the class of compounds known as pyrimidine nucleotide sugars. Pyrimidine nucleotide sugars are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Udp-3-o-(3-hydroxytetradecanoyl)-d-glucosamine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Udp-3-o-(3-hydroxytetradecanoyl)-d-glucosamine can be found in a number of food items such as chickpea, pineapple, sea-buckthornberry, and savoy cabbage, which makes udp-3-o-(3-hydroxytetradecanoyl)-d-glucosamine a potential biomarker for the consumption of these food products. Udp-3-o-(3-hydroxytetradecanoyl)-d-glucosamine may be a unique E.coli metabolite.

Structure

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


  Mrv0541 07301213422D          

 62 64  0  0  0  0            999 V2000
    5.0013   -7.8375    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
    6.4302   -7.8375    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
    7.8592   -7.8375    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
    9.2881   -7.8375    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
   10.7171   -7.8375    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
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4308   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6103   -7.2751    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
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9157   -7.8563    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
   22.2348   -8.6580    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
   23.0418   -8.8295    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
   23.4543   -8.1150    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
   24.7597   -8.6962    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
   25.5802   -8.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2748   -8.0288    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
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7362   -7.7701    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
   21.6217   -9.2100    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
   23.3774   -9.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4242   -9.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5927   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177   -6.7105    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
   18.1637   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9023   -7.5019    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
   19.2907   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    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
   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
   21.6521   -8.4964    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
   21.4100   -8.6436    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
   22.5226   -9.4707    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
   23.9036   -8.8069    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  1  0  0  0
 19 16  1  1  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 22  1  0  0  0  0
 22 30  1  6  0  0  0
 31 20  2  0  0  0  0
 31 29  1  0  0  0  0
 32 13  1  0  0  0  0
 27 32  1  1  0  0  0
 32 29  1  0  0  0  0
 33 15  1  0  0  0  0
 17 34  1  6  0  0  0
 35 20  1  0  0  0  0
 36 21  2  0  0  0  0
 23 37  1  6  0  0  0
 24 38  1  6  0  0  0
 25 39  1  6  0  0  0
 40 29  2  0  0  0  0
 45 16  1  0  0  0  0
 46 19  1  0  0  0  0
 46 27  1  0  0  0  0
 47 18  1  0  0  0  0
 47 28  1  0  0  0  0
 48 21  1  0  0  0  0
 26 48  1  1  0  0  0
 28 49  1  6  0  0  0
 51 41  1  0  0  0  0
 51 42  2  0  0  0  0
 51 45  1  0  0  0  0
 51 50  1  0  0  0  0
 52 43  1  0  0  0  0
 52 44  2  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  6  0  0  0
 19 55  1  6  0  0  0
 22 56  1  1  0  0  0
 23 57  1  1  0  0  0
 24 58  1  1  0  0  0
 25 59  1  1  0  0  0
 26 60  1  6  0  0  0
 27 61  1  6  0  0  0
 28 62  1  1  0  0  0
M  CHG  1  35  -1
M  END

HMDB0304525
     RDKit          3D
UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine
102104  0  0  0  0  0  0  0  0999 V2000
  -10.8019    4.4911    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640    3.0234    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    2.4743    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1237    1.0218    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7235    0.8157   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4179   -0.6441   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5829   -1.5088    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2831   -2.9474    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -3.0848   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.5955    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -2.7641    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -2.0000   -1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3990   -0.6383   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -2.1433   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.6141   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.0434    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.7253   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.2275    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953   -2.3779    0.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -3.3160    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.7692    1.9410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980   -2.8699    2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -3.4416    1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.8369    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.5302    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6318    0.6065   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3253   -1.3399 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1247    1.6424   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.7851   -2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.2780   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    0.8896    0.2206 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9036    0.5094    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    2.3625    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.9866   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072    1.0355   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    1.1228   -1.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9350    2.2504   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    2.0601   -1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6512    2.5678    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8193    2.2840    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    2.7699    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897    3.5933    2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960    4.1230    3.9496 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.1234    3.8686    2.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    3.3749    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    3.7046    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    0.5892   -1.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0371    0.3835   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611    0.0031   -1.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0799   -1.1611   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.2377   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0713    1.1422   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6082    4.5722    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9141    5.0844    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1574    4.8857    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5027    2.4246    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4064    2.9583    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4540    2.5683    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2982    3.0538   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    0.4862    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8138    0.6247   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5442    1.4411   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053    1.1696    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586   -0.6489   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1010   -0.9595   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565   -1.3993    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -1.1216    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3527   -3.5643    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9328   -3.3606   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649   -4.1802   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173   -2.5556   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -1.5022    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -3.1632    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.5308    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -3.8653   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -2.2479   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -0.0628   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.2537   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.6453   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7403    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -2.8668    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -3.9503    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -1.2876    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -3.6858    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -2.4669    3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -3.2340    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.3378   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -1.3483   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    3.1258    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    0.0660   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670    1.8458   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734    1.0230   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8472    2.6532   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5010    1.6430    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265    2.5236    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    0.1828   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.2288   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202   -0.1156   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3129   -1.1810   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.3800   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2646    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    1.3492   -0.6015 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
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 38 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 25 51  1  0
 51 52  1  0
 51 18  1  0
 49 36  1  0
 45 39  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
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  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  6
 13 77  1  0
 14 78  1  0
 14 79  1  0
 18 80  1  1
 19 81  1  6
 20 82  1  0
 21 83  1  1
 22 84  1  0
 22 85  1  0
 23 86  1  0
 25 87  1  6
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 41 95  1  0
 47 96  1  1
 48 97  1  0
 49 98  1  1
 50 99  1  0
 51100  1  6
 52101  1  0
 52102  1  0
M  CHG  1  43  -1
M  END


  Mrv0541 07301213422D          

 62 64  0  0  0  0            999 V2000
    5.0013   -7.8375    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
    6.4302   -7.8375    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
    7.8592   -7.8375    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
    9.2881   -7.8375    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
   10.7171   -7.8375    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
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4308   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6103   -7.2751    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
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9157   -7.8563    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
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   15.7184   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7184   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4543   -8.1150    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
   24.7597   -8.6962    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
   25.5802   -8.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2748   -8.0288    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
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7362   -7.7701    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
   21.6217   -9.2100    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
   23.3774   -9.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4242   -9.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5927   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177   -6.7105    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
   18.1637   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9023   -7.5019    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
   19.2907   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    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
   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
   21.6521   -8.4964    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
   21.4100   -8.6436    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
   22.5226   -9.4707    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
   23.9036   -8.8069    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  1  0  0  0
 19 16  1  1  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 22  1  0  0  0  0
 22 30  1  6  0  0  0
 31 20  2  0  0  0  0
 31 29  1  0  0  0  0
 32 13  1  0  0  0  0
 27 32  1  1  0  0  0
 32 29  1  0  0  0  0
 33 15  1  0  0  0  0
 17 34  1  6  0  0  0
 35 20  1  0  0  0  0
 36 21  2  0  0  0  0
 23 37  1  6  0  0  0
 24 38  1  6  0  0  0
 25 39  1  6  0  0  0
 40 29  2  0  0  0  0
 45 16  1  0  0  0  0
 46 19  1  0  0  0  0
 46 27  1  0  0  0  0
 47 18  1  0  0  0  0
 47 28  1  0  0  0  0
 48 21  1  0  0  0  0
 26 48  1  1  0  0  0
 28 49  1  6  0  0  0
 51 41  1  0  0  0  0
 51 42  2  0  0  0  0
 51 45  1  0  0  0  0
 51 50  1  0  0  0  0
 52 43  1  0  0  0  0
 52 44  2  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  6  0  0  0
 19 55  1  6  0  0  0
 22 56  1  1  0  0  0
 23 57  1  1  0  0  0
 24 58  1  1  0  0  0
 25 59  1  1  0  0  0
 26 60  1  6  0  0  0
 27 61  1  6  0  0  0
 28 62  1  1  0  0  0
M  CHG  1  35  -1
M  END
> <DATABASE_ID>
HMDB0304525

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@]1([H])[C@@]([H])(N)[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)O[C@]([H])(CO)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
ZFPNNOXCEDQJQS-SSVOXRMNSA-M

> <FORMULA>
C29H50N3O18P2

> <MOLECULAR_WEIGHT>
790.6641

> <EXACT_MASS>
790.256459835

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
75.93970468831516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-1.1386886310025335

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.148549807075473

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7198793192257793

> <JCHEM_PKA_STRONGEST_BASIC>
8.466845397719524

> <JCHEM_POLAR_SURFACE_AREA>
329.95000000000005

> <JCHEM_REFRACTIVITY>
184.89020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304525
     RDKit          3D
UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine
102104  0  0  0  0  0  0  0  0999 V2000
  -10.8019    4.4911    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640    3.0234    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    2.4743    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1237    1.0218    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7235    0.8157   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4179   -0.6441   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5829   -1.5088    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2831   -2.9474    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -3.0848   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.5955    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -2.7641    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -2.0000   -1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3990   -0.6383   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -2.1433   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.6141   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.0434    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.7253   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.2275    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953   -2.3779    0.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -3.3160    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.7692    1.9410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980   -2.8699    2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -3.4416    1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.8369    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.5302    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6318    0.6065   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3253   -1.3399 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1247    1.6424   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.7851   -2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.2780   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    0.8896    0.2206 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9036    0.5094    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    2.3625    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.9866   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072    1.0355   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    1.1228   -1.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9350    2.2504   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    2.0601   -1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6512    2.5678    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8193    2.2840    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    2.7699    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897    3.5933    2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960    4.1230    3.9496 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.1234    3.8686    2.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    3.3749    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    3.7046    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    0.5892   -1.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0371    0.3835   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611    0.0031   -1.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0799   -1.1611   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.2377   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0713    1.1422   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6082    4.5722    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9141    5.0844    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1574    4.8857    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5027    2.4246    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4064    2.9583    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4540    2.5683    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2982    3.0538   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    0.4862    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8138    0.6247   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5442    1.4411   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053    1.1696    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586   -0.6489   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1010   -0.9595   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565   -1.3993    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -1.1216    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3527   -3.5643    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9328   -3.3606   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649   -4.1802   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173   -2.5556   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -1.5022    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -3.1632    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.5308    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -3.8653   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -2.2479   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -0.0628   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.2537   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.6453   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7403    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -2.8668    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -3.9503    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -1.2876    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -3.6858    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -2.4669    3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -3.2340    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.3378   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -1.3483   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    3.1258    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    0.0660   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670    1.8458   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734    1.0230   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8472    2.6532   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5010    1.6430    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265    2.5236    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    0.1828   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.2288   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202   -0.1156   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3129   -1.1810   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.3800   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2646    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    1.3492   -0.6015 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
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 38 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 25 51  1  0
 51 52  1  0
 51 18  1  0
 49 36  1  0
 45 39  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  6
 13 77  1  0
 14 78  1  0
 14 79  1  0
 18 80  1  1
 19 81  1  6
 20 82  1  0
 21 83  1  1
 22 84  1  0
 22 85  1  0
 23 86  1  0
 25 87  1  6
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 41 95  1  0
 47 96  1  1
 48 97  1  0
 49 98  1  1
 50 99  1  0
 51100  1  6
 52101  1  0
 52102  1  0
M  CHG  1  43  -1
M  END

HEADER    PROTEIN                                 30-JUL-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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+0
HETATM   51  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   52  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   11   10   17                                                       
CONECT   12   13   20                                                       
CONECT   13   12   32                                                       
CONECT   14   17   21                                                       
CONECT   15   18   33                                                       
CONECT   16   19   45                                                       
CONECT   17   11   14   34   53                                             
CONECT   18   15   24   47   54                                             
CONECT   19   16   23   46   55                                             
CONECT   20   12   31   35                                                  
CONECT   21   14   36   48                                                  
CONECT   22   26   28   30   56                                             
CONECT   23   19   25   37   57                                             
CONECT   24   18   26   38   58                                             
CONECT   25   23   27   39   59                                             
CONECT   26   22   24   48   60                                             
CONECT   27   25   32   46   61                                             
CONECT   28   22   47   49   62                                             
CONECT   29   31   32   40                                                  
CONECT   30   22                                                            
CONECT   31   20   29                                                       
CONECT   32   13   27   29                                                  
CONECT   33   15                                                            
CONECT   34   17                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   29                                                            
CONECT   41   51                                                            
CONECT   42   51                                                            
CONECT   43   52                                                            
CONECT   44   52                                                            
CONECT   45   16   51                                                       
CONECT   46   19   27                                                       
CONECT   47   18   28                                                       
CONECT   48   21   26                                                       
CONECT   49   28   52                                                       
CONECT   50   51   52                                                       
CONECT   51   41   42   45   50                                             
CONECT   52   43   44   49   50                                             
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

COMPND    HMDB0304525
HETATM    1  C1  UNL     1     -10.802   4.491   1.582  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.464   3.023   1.339  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.380   2.474   0.283  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.124   1.022   0.009  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.724   0.816  -0.478  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.418  -0.644  -0.801  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.583  -1.509   0.415  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.283  -2.947   0.122  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.847  -3.085  -0.370  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.869  -2.595   0.649  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.452  -2.764   0.146  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.165  -2.000  -1.108  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.399  -0.638  -0.791  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.739  -2.143  -1.570  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.810  -1.614  -0.554  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.204  -1.043   0.477  1.00  0.00           O  
HETATM   17  O3  UNL     1      -1.423  -1.725  -0.695  1.00  0.00           O  
HETATM   18  C15 UNL     1      -0.532  -1.228   0.262  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.295  -2.378   0.854  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.557  -3.316   1.451  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.147  -1.769   1.941  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.998  -2.870   2.585  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.820  -3.442   1.617  1.00  0.00           O  
HETATM   24  O6  UNL     1       2.003  -0.837   1.427  1.00  0.00           O  
HETATM   25  C19 UNL     1       1.867  -0.530   0.102  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.632   0.606  -0.165  1.00  0.00           O  
HETATM   27  P1  UNL     1       3.811   0.325  -1.340  1.00  0.00           P  
HETATM   28  O8  UNL     1       4.125   1.642  -2.008  1.00  0.00           O  
HETATM   29  O9  UNL     1       3.216  -0.785  -2.474  1.00  0.00           O  
HETATM   30  O10 UNL     1       5.241  -0.278  -0.684  1.00  0.00           O  
HETATM   31  P2  UNL     1       6.059   0.890   0.221  1.00  0.00           P  
HETATM   32  O11 UNL     1       5.904   0.509   1.684  1.00  0.00           O  
HETATM   33  O12 UNL     1       5.256   2.363   0.011  1.00  0.00           O  
HETATM   34  O13 UNL     1       7.677   0.987  -0.171  1.00  0.00           O  
HETATM   35  C20 UNL     1       7.907   1.035  -1.534  1.00  0.00           C  
HETATM   36  C21 UNL     1       9.385   1.123  -1.855  1.00  0.00           C  
HETATM   37  O14 UNL     1       9.935   2.250  -1.302  1.00  0.00           O  
HETATM   38  C22 UNL     1      11.276   2.060  -1.094  1.00  0.00           C  
HETATM   39  N1  UNL     1      11.651   2.568   0.195  1.00  0.00           N  
HETATM   40  C23 UNL     1      12.819   2.284   0.791  1.00  0.00           C  
HETATM   41  C24 UNL     1      13.176   2.770   2.023  1.00  0.00           C  
HETATM   42  C25 UNL     1      12.290   3.593   2.685  1.00  0.00           C  
HETATM   43  O15 UNL     1      12.596   4.123   3.950  1.00  0.00           O1-
HETATM   44  N2  UNL     1      11.123   3.869   2.076  1.00  0.00           N  
HETATM   45  C26 UNL     1      10.803   3.375   0.865  1.00  0.00           C  
HETATM   46  O16 UNL     1       9.682   3.705   0.397  1.00  0.00           O  
HETATM   47  C27 UNL     1      11.576   0.589  -1.251  1.00  0.00           C  
HETATM   48  O17 UNL     1      12.037   0.383  -2.541  1.00  0.00           O  
HETATM   49  C28 UNL     1      10.161   0.003  -1.193  1.00  0.00           C  
HETATM   50  O18 UNL     1      10.080  -1.161  -1.949  1.00  0.00           O  
HETATM   51  C29 UNL     1       0.453  -0.238  -0.319  1.00  0.00           C  
HETATM   52  N3  UNL     1       0.071   1.142  -0.093  1.00  0.00           N  
HETATM   53  H1  UNL     1     -11.608   4.572   2.319  1.00  0.00           H  
HETATM   54  H2  UNL     1      -9.914   5.084   1.870  1.00  0.00           H  
HETATM   55  H3  UNL     1     -11.157   4.886   0.615  1.00  0.00           H  
HETATM   56  H4  UNL     1     -10.503   2.425   2.264  1.00  0.00           H  
HETATM   57  H5  UNL     1      -9.406   2.958   0.961  1.00  0.00           H  
HETATM   58  H6  UNL     1     -12.454   2.568   0.576  1.00  0.00           H  
HETATM   59  H7  UNL     1     -11.298   3.054  -0.675  1.00  0.00           H  
HETATM   60  H8  UNL     1     -11.314   0.486   0.969  1.00  0.00           H  
HETATM   61  H9  UNL     1     -11.814   0.625  -0.781  1.00  0.00           H  
HETATM   62  H10 UNL     1      -9.544   1.441  -1.366  1.00  0.00           H  
HETATM   63  H11 UNL     1      -9.005   1.170   0.312  1.00  0.00           H  
HETATM   64  H12 UNL     1      -8.359  -0.649  -1.175  1.00  0.00           H  
HETATM   65  H13 UNL     1     -10.101  -0.960  -1.619  1.00  0.00           H  
HETATM   66  H14 UNL     1     -10.656  -1.399   0.736  1.00  0.00           H  
HETATM   67  H15 UNL     1      -8.931  -1.122   1.215  1.00  0.00           H  
HETATM   68  H16 UNL     1      -9.353  -3.564   1.052  1.00  0.00           H  
HETATM   69  H17 UNL     1      -9.933  -3.361  -0.650  1.00  0.00           H  
HETATM   70  H18 UNL     1      -7.665  -4.180  -0.531  1.00  0.00           H  
HETATM   71  H19 UNL     1      -7.717  -2.556  -1.317  1.00  0.00           H  
HETATM   72  H20 UNL     1      -6.979  -1.502   0.859  1.00  0.00           H  
HETATM   73  H21 UNL     1      -6.982  -3.163   1.597  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.778  -2.531   0.992  1.00  0.00           H  
HETATM   75  H23 UNL     1      -5.329  -3.865  -0.059  1.00  0.00           H  
HETATM   76  H24 UNL     1      -5.875  -2.248  -1.917  1.00  0.00           H  
HETATM   77  H25 UNL     1      -4.665  -0.063  -1.069  1.00  0.00           H  
HETATM   78  H26 UNL     1      -3.581  -3.254  -1.722  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.606  -1.645  -2.559  1.00  0.00           H  
HETATM   80  H28 UNL     1      -1.015  -0.740   1.132  1.00  0.00           H  
HETATM   81  H29 UNL     1       0.905  -2.867   0.071  1.00  0.00           H  
HETATM   82  H30 UNL     1      -0.907  -3.950   0.777  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.500  -1.288   2.684  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.346  -3.686   2.986  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.596  -2.467   3.417  1.00  0.00           H  
HETATM   86  H34 UNL     1       3.769  -3.234   1.825  1.00  0.00           H  
HETATM   87  H35 UNL     1       2.276  -1.338  -0.574  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.963  -1.348  -2.792  1.00  0.00           H  
HETATM   89  H37 UNL     1       5.877   3.126   0.175  1.00  0.00           H  
HETATM   90  H38 UNL     1       7.549   0.066  -1.960  1.00  0.00           H  
HETATM   91  H39 UNL     1       7.367   1.846  -2.051  1.00  0.00           H  
HETATM   92  H40 UNL     1       9.573   1.023  -2.944  1.00  0.00           H  
HETATM   93  H41 UNL     1      11.847   2.653  -1.864  1.00  0.00           H  
HETATM   94  H42 UNL     1      13.501   1.643   0.267  1.00  0.00           H  
HETATM   95  H43 UNL     1      14.127   2.524   2.479  1.00  0.00           H  
HETATM   96  H44 UNL     1      12.215   0.183  -0.467  1.00  0.00           H  
HETATM   97  H45 UNL     1      12.129   1.229  -3.050  1.00  0.00           H  
HETATM   98  H46 UNL     1       9.820  -0.116  -0.158  1.00  0.00           H  
HETATM   99  H47 UNL     1       9.313  -1.181  -2.553  1.00  0.00           H  
HETATM  100  H48 UNL     1       0.416  -0.380  -1.438  1.00  0.00           H  
HETATM  101  H49 UNL     1      -0.121   1.265   0.921  1.00  0.00           H  
HETATM  102  H50 UNL     1      -0.816   1.349  -0.601  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   14   76
CONECT   13   77
CONECT   14   15   78   79
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   51   80
CONECT   19   20   21   81
CONECT   20   82
CONECT   21   22   24   83
CONECT   22   23   84   85
CONECT   23   86
CONECT   24   25
CONECT   25   26   51   87
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   88
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   89
CONECT   34   35
CONECT   35   36   90   91
CONECT   36   37   49   92
CONECT   37   38
CONECT   38   39   47   93
CONECT   39   40   45
CONECT   40   41   41   94
CONECT   41   42   95
CONECT   42   43   44   44
CONECT   44   45
CONECT   45   46   46
CONECT   47   48   49   96
CONECT   48   97
CONECT   49   50   98
CONECT   50   99
CONECT   51   52  100
CONECT   52  101  102
END

HMDB0304525
     RDKit          3D
UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine
102104  0  0  0  0  0  0  0  0999 V2000
  -10.8019    4.4911    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640    3.0234    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    2.4743    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1237    1.0218    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7235    0.8157   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4179   -0.6441   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5829   -1.5088    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2831   -2.9474    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -3.0848   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.5955    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -2.7641    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -2.0000   -1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3990   -0.6383   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -2.1433   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.6141   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.0434    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.7253   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.2275    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953   -2.3779    0.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -3.3160    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.7692    1.9410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980   -2.8699    2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -3.4416    1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.8369    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.5302    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6318    0.6065   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3253   -1.3399 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1247    1.6424   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.7851   -2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.2780   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    0.8896    0.2206 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9036    0.5094    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    2.3625    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.9866   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072    1.0355   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    1.1228   -1.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9350    2.2504   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    2.0601   -1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6512    2.5678    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8193    2.2840    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    2.7699    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897    3.5933    2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960    4.1230    3.9496 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.1234    3.8686    2.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    3.3749    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    3.7046    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    0.5892   -1.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0371    0.3835   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611    0.0031   -1.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0799   -1.1611   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.2377   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0713    1.1422   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6082    4.5722    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9141    5.0844    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1574    4.8857    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5027    2.4246    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4064    2.9583    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4540    2.5683    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2982    3.0538   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    0.4862    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8138    0.6247   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5442    1.4411   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053    1.1696    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586   -0.6489   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1010   -0.9595   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565   -1.3993    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -1.1216    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3527   -3.5643    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9328   -3.3606   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649   -4.1802   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173   -2.5556   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -1.5022    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -3.1632    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.5308    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -3.8653   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -2.2479   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -0.0628   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.2537   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.6453   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7403    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -2.8668    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -3.9503    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -1.2876    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -3.6858    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -2.4669    3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -3.2340    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.3378   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -1.3483   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    3.1258    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    0.0660   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670    1.8458   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734    1.0230   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8472    2.6532   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5010    1.6430    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265    2.5236    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    0.1828   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.2288   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202   -0.1156   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3129   -1.1810   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.3800   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2646    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    1.3492   -0.6015 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
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 38 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 25 51  1  0
 51 52  1  0
 51 18  1  0
 49 36  1  0
 45 39  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
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  4 60  1  0
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  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  6
 13 77  1  0
 14 78  1  0
 14 79  1  0
 18 80  1  1
 19 81  1  6
 20 82  1  0
 21 83  1  1
 22 84  1  0
 22 85  1  0
 23 86  1  0
 25 87  1  6
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 41 95  1  0
 47 96  1  1
 48 97  1  0
 49 98  1  1
 50 99  1  0
 51100  1  6
 52101  1  0
 52102  1  0
M  CHG  1  43  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
UDP-3-O-[(3R)-3-Hydroxytetradecanoyl]-alpha-D-glucosamine	ChEBI
UDP-3-O-[(3R)-3-Hydroxytetradecanoyl]-a-D-glucosamine	Generator
UDP-3-O-[(3R)-3-Hydroxytetradecanoyl]-α-D-glucosamine	Generator

Chemical Formula

C₂₉H₅₀N₃O₁₈P₂

Average Molecular Weight

790.6641

Monoisotopic Molecular Weight

790.256459835

IUPAC Name

1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-olate

Traditional Name

1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@]1([H])[C@@]([H])(N)[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)O[C@]([H])(CO)[C@@]1([H])O

InChI Identifier

InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1

InChI Key

ZFPNNOXCEDQJQS-SSVOXRMNSA-M

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) (CHEBI:71573 )

Ontology

Not Available

Not Available

Not Available

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	0.5	ALOGPS
logP	-1.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	8.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	329.95 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	184.89 m³·mol⁻¹	ChemAxon
Polarizability	75.94 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	262.381	32859911
AllCCS	[M+H-H2O]+	262.359	32859911
AllCCS	[M+Na]+	262.34	32859911
AllCCS	[M+NH4]+	262.355	32859911
AllCCS	[M-H]-	261.682	32859911
AllCCS	[M+Na-2H]-	265.701	32859911
AllCCS	[M+HCOO]-	270.21	32859911
DeepCCS	[M+H]+	239.147	30932474
DeepCCS	[M-H]-	237.429	30932474
DeepCCS	[M-2H]-	271.825	30932474
DeepCCS	[M+Na]+	245.304	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.4234 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1571.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	166.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	126.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	450.2 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	511.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	933.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	874.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	502.3 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	856.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	428.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	125.4 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	325.9 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 - UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine 10V, Positive-QTOF	splash10-000f-0200000900-850443cc67ced397ce01	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine 20V, Positive-QTOF	splash10-014r-1210000900-f0e611c59f3f2c811d38	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine 40V, Positive-QTOF	splash10-0006-9610000100-1134e9367fc69fc66ea0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine 10V, Negative-QTOF	splash10-000l-9111000800-b29ffb0877264b8db7e3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine 20V, Negative-QTOF	splash10-0a5c-8679010300-700bdce8df74b7d4ab17	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine 40V, Negative-QTOF	splash10-002f-9440000000-cd20a6dd7a444538fcd4	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	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

FDB031238

KNApSAcK ID

Not Available

Chemspider ID

28533665

KEGG Compound ID

Not Available

BioCyc ID

UDP-OHMYR-GLUCOSAMINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

71573

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

Showing metabocard for UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine (HMDB0304525)

MOL for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

3D MOL for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

3D SDF for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

3D-SDF for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

PDB for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

3D PDB for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

SMILES for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

INCHI for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

Structure for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

3D Structure for HMDB0304525 (UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra