NP-MRD: Showing NP-Card for 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol (NP0086425)

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Record Information

Version

2.0

Created at

2022-04-29 06:43:54 UTC

Updated at

2022-04-29 06:43:54 UTC

NP-MRD ID

NP0086425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol

Description

[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid belongs to the class of organic compounds known as sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety. 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol is found in Byrsonima crassifolia , Dictyochloris fragrans and Lobophora variegata. [(2S,3S,4S,5R,6S)-6-[(2S)-2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05041411242D          

 60 60  0  0  1  0            999 V2000
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    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
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  1  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 36  2  0  0  0  0
 43 37  2  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  1  0  0  0
 40 46  1  6  0  0  0
 50 31  1  0  0  0  0
 50 36  1  0  0  0  0
 51 32  1  0  0  0  0
 41 51  1  6  0  0  0
 34 52  1  6  0  0  0
 52 37  1  0  0  0  0
 53 35  1  0  0  0  0
 53 41  1  0  0  0  0
 54 33  1  0  0  0  0
 54 47  1  0  0  0  0
 54 48  2  0  0  0  0
 54 49  2  0  0  0  0
 34 55  1  6  0  0  0
 35 56  1  6  0  0  0
 38 57  1  1  0  0  0
 39 58  1  6  0  0  0
 40 59  1  1  0  0  0
 41 60  1  1  0  0  0
M  END

     RDKit          3D

132132  0  0  0  0  0  0  0  0999 V2000
    5.7990   -2.1824   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -1.1971   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757    0.1925   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    1.1850   -2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    2.5639   -2.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    2.6067   -2.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    4.0125   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    4.1481   -2.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    3.2671   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    3.4103   -1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    4.7219   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    5.5142   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    4.9821    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    3.8129    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    4.0968    1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    2.8693    2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    2.8864    3.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    1.6287    2.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059    0.4880    3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -0.6774    2.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6717   -1.2416    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -2.5552    1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -3.2520    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1918   -4.3090    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -4.7946    1.9619 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9502   -5.9644    2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -5.4795    1.9736 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.9496   -5.0518    0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -6.6980    2.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321   -4.2962    3.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -5.3012    2.2482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5852   -5.2431    3.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -4.4958    1.5880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6019   -5.2865    1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -3.9802    0.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0108   -3.2234   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -0.5465    3.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -1.3446    4.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -2.3693    4.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.2049    4.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -1.6531    4.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -1.0385    3.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -1.1745    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -0.4014    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -0.4743   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571    0.3515   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518    0.3223   -2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    0.8627   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    0.8800   -4.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -0.4803   -4.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -1.4630   -4.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -2.8056   -4.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -3.4299   -5.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -3.6724   -3.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -3.0948   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -2.5117   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4491   -1.1911   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    0.5131   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.1413   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    1.1659   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    0.8264   -3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    3.2118   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    3.0025   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    1.9566   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.2647   -3.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141    4.6467   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    4.4353   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    5.1771   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    3.7409   -3.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    2.2100   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    3.2814   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    3.1186   -2.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    2.5527   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    4.5698   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    5.3831   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5825    5.9338   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    5.8088    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    4.7333    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.8577    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    3.6490    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6850    0.7492    4.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    0.3138    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -1.5350    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -1.1871    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -0.6757    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -2.6610   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -4.0144    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -6.4417    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -6.7725    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -4.4491    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -6.3649    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -4.9413    4.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726   -3.6302    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0086425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(CO[C@@]1([H])O[C@]([H])(CS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
RVUUQPKXGDTQPG-JUDHQOGESA-N

> <FORMULA>
C41H78O12S

> <MOLECULAR_WEIGHT>
795.116

> <EXACT_MASS>
794.52139865

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
94.50184898612436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
9.942650853666667

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.220718690426109

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2174811752618364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63738687072283

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
208.5062000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         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  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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+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
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   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   36                                                       
CONECT   30   28   37                                                       
CONECT   31   34   50                                                       
CONECT   32   34   51                                                       
CONECT   33   35   54                                                       
CONECT   34   31   32   52   55                                             
CONECT   35   33   38   53   56                                             
CONECT   36   29   42   50                                                  
CONECT   37   30   43   52                                                  
CONECT   38   35   39   44   57                                             
CONECT   39   38   40   45   58                                             
CONECT   40   39   41   46   59                                             
CONECT   41   40   51   53   60                                             
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   54                                                            
CONECT   48   54                                                            
CONECT   49   54                                                            
CONECT   50   31   36                                                       
CONECT   51   32   41                                                       
CONECT   52   34   37                                                       
CONECT   53   35   41                                                       
CONECT   54   33   47   48   49                                             
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59   40                                                            
CONECT   60   41                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-Bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate	Generator
[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-Bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulphonate	Generator
[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-Bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulphonic acid	Generator

Chemical Formula

C₄₁H₇₈O₁₂S

Average Mass

795.1160 Da

Monoisotopic Mass

794.52140 Da

IUPAC Name

[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

Traditional Name

[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(CO[C@@]1([H])O[C@]([H])(CS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39+,40-,41+/m1/s1

InChI Key

RVUUQPKXGDTQPG-JUDHQOGESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Byrsonima crassifolia	Plant	KNApSAcK
Dictyochloris fragrans	LOTUS Database	35616633
Lobophora variegata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Sulfoquinovosyldiacylglycerols

Alternative Parents

Substituents

Sulfoquinovosyldiacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.26	ALOGPS
logP	9.94	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	208.51 m³·mol⁻¹	ChemAxon
Polarizability	94.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

481096

PDB ID

SQD

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol (NP0086425)

MOL for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D MOL for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D SDF for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D-SDF for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

PDB for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D PDB for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

SMILES for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

INCHI for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

Structure for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)

3D Structure for NP0086425 (1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol)