NP-MRD: Showing NP-Card for 11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid (NP0142458)

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Record Information

Version

2.0

Created at

2022-09-01 21:00:33 UTC

Updated at

2022-09-01 21:00:33 UTC

NP-MRD ID

NP0142458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid

Description

11-{[4,5-Dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on 11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223002D          

 57 60  0  0  0  0            999 V2000
   -4.4427   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782    0.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137   -0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4964   -0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5609    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1846    0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255    1.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223    1.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    2.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750    3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    4.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    4.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    5.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    4.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    2.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    2.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900    2.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    2.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0287    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6310    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6523    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4319    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4964    2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1200    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5609    4.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 34 46  1  0  0  0  0
 28 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 48 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    4.1595   -2.9200    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -1.9743    2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -0.6191    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -0.4738    0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1659   -0.9460   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -0.4168   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.4766   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465    0.1818   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689    0.1066   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2748    0.7062   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950   -0.0447   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9244   -1.4987   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298   -1.6127   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285   -3.0365   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7712   -4.0050   -1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5202   -3.3619   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    0.8896    0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.0713   -0.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4376    1.7212   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    3.0600   -1.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1864    3.2741   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    3.8304   -0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7077    5.1435   -0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    3.1012    1.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2696    3.7773    2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.7320    1.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2540    1.9341    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    1.2479    1.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8885    2.1011    2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    1.4651    2.8617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4021    2.0191    4.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -0.0030    3.0242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7809   -0.2846    3.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.7142    1.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6790   -1.2967    1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -2.6930    1.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8228   -3.0934   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413   -3.5185   -0.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4321   -3.0248   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074   -3.3227    0.4343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0677   -2.3556   -0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894   -2.8774    1.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8582   -3.3377    2.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205   -3.4006    2.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1576   -3.2713    3.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    0.3056    0.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9274    1.0139    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    1.0123   -1.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6459    2.2777   -1.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    3.0719   -1.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1975    3.4898   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8532    2.5044   -2.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1362    3.2770   -3.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    1.1323   -3.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3993    0.5225   -3.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    0.3598   -1.8237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0766    0.3329   -0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4149   -3.6858    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -3.5977    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -1.8612    3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -2.5316    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -0.0419    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.0491    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -1.0321    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -0.8491   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -2.0850   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -1.0084   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    0.6285   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -0.0409    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894   -1.5337   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    1.2330   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063   -0.4180   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3119   -0.9129   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667    0.7675    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0565    1.7537   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1271    0.7287   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7775   -0.0227   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8840   -1.1374   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3025    4.0690   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    2.3521   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    3.7179   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    3.8142   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    5.4675    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    3.0567    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    3.0583    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    1.1009    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    0.6739    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    1.6182    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    1.9376    4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    3.1166    4.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309012223002D          

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 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CCCCCCCCCC(O)=O)OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H68O19/c1-6-14-21(15-12-10-8-7-9-11-13-16-22(39)40)54-37-33(29(47)25(43)19(4)52-37)56-38-34(57-36-31(49)28(46)24(42)18(3)51-36)32(26(44)20(5)53-38)55-35-30(48)27(45)23(41)17(2)50-35/h17-21,23-38,41-49H,6-16H2,1-5H3,(H,39,40)

> <INCHI_KEY>
SHUQHAMYYBXIIQ-UHFFFAOYSA-N

> <FORMULA>
C38H68O19

> <MOLECULAR_WEIGHT>
828.943

> <EXACT_MASS>
828.43547997

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.65218881786991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.0850242046666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.885343798259012

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.95201960459247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479404156341

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
193.02950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.293  -4.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.166  -2.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.875  -0.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.420  -0.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.256  -1.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.801  -0.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.637  -1.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.181  -1.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.017  -2.072   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.438  -1.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.602  -2.576   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.057  -2.072   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.221  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.676  -2.576   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.930  -4.592   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.039   0.449   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -11.494  -0.056   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.785  -1.568   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.241  -2.072   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.532  -3.584   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.405  -1.064   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -15.860  -1.568   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -14.114   0.449   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -15.278   1.457   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -12.659   0.953   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.368   2.465   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.912   2.969   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.748   1.961   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.293   2.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.129   1.457   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002   3.977   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.547   4.481   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.166   4.985   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.875   6.498   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.420   7.002   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.129   8.514   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.674   9.018   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.383  10.530   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.510   8.010   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.055   8.514   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.801   6.498   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.637   5.489   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.256   5.993   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.602   4.599   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.621   4.481   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.785   5.489   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -13.241   4.985   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.532   3.473   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -14.987   2.969   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.111   1.917   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -16.151   3.977   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -17.606   3.473   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -15.860   5.489   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -17.024   6.498   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -14.405   5.993   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -14.114   7.506   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
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   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   46                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36   45                                                  
CONECT   45   44                                                            
CONECT   46   34   28   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   48   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Value	Source
11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoate	Generator

Chemical Formula

C₃₈H₆₈O₁₉

Average Mass

828.9430 Da

Monoisotopic Mass

828.43548 Da

IUPAC Name

11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid

Traditional Name

11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(CCCCCCCCCC(O)=O)OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H68O19/c1-6-14-21(15-12-10-8-7-9-11-13-16-22(39)40)54-37-33(29(47)25(43)19(4)52-37)56-38-34(57-36-31(49)28(46)24(42)18(3)51-36)32(26(44)20(5)53-38)55-35-30(48)27(45)23(41)17(2)50-35/h17-21,23-38,41-49H,6-16H2,1-5H3,(H,39,40)

InChI Key

SHUQHAMYYBXIIQ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Long-chain fatty acid
O-glycosyl compound
Glycosyl compound
Hydroxy fatty acid
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
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	0.74	ALOGPS
logP	1.09	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	193.03 m³·mol⁻¹	ChemAxon
Polarizability	87.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162821209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid (NP0142458)

MOL for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)

3D MOL for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)

3D SDF for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)

3D-SDF for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)

PDB for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)

3D PDB for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)

SMILES for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)

INCHI for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)

Structure for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)

3D Structure for NP0142458 (11-{[4,5-dihydroxy-3-({5-hydroxy-6-methyl-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}tetradecanoic acid)