NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate (NP0247024)

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Record Information

Version

2.0

Created at

2022-09-07 08:41:24 UTC

Updated at

2022-09-07 08:41:24 UTC

NP-MRD ID

NP0247024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Description

3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate is found in Crocus sativus. 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502402D          

 57 59  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    1.4289   -0.0000    0.0000 C   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39  2  1  4  0  0  0
 39 40  2  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 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
 49 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
 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   -7.6346    4.6852    3.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4433    2.8478    3.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6644    2.6158    3.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5093    1.6180    3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2754    0.5189    2.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1443   -0.4536    2.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3568   -0.4167    3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1591   -1.4638    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9655   -2.4544    1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4016   -1.4608    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5780   -2.5731   -0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7769   -2.3182   -1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7509   -1.2511   -1.9445 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3495    0.0177   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2853    1.0009   -2.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3746   -0.9227   -2.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6663   -0.1143   -1.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6613   -2.2442   -2.6567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3955   -3.1499   -3.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4381   -2.8348   -1.2639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1655   -4.2020   -1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924    3.0674    2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896    1.9436    2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551    2.2426    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    1.1937    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    1.4312    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    2.8373    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    0.3608    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    0.6658    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.3492   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.0185   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    1.4546   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -0.9358   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -2.1110   -1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289   -0.5346   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -1.2968   -1.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -1.6485   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167   -1.0154   -0.9753 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6706   -1.5116    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8740   -0.8527    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7393    0.5025    0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5229    0.6452    1.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7743    0.1261    1.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6177    0.2918    2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799   -0.2187    2.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5337    0.7001    0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6630   -0.0547   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6541    0.6803   -1.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2927    1.3196   -2.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829    1.4219   -0.5996 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5838    1.8038   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794   -1.4403   -2.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8139   -2.7624   -2.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0274   -0.7222   -4.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2821   -0.7611   -4.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6789    4.6535    3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689    4.9572    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1856    4.6195    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1808    3.3176    4.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4671    1.6967    4.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667    0.5182    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1997    0.1081    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6844   -1.4787    3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0829   -0.0092    4.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9688   -3.4334    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3959   -1.4927   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7300    0.3890   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3944   -0.1074   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0898    1.8890   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4995   -0.4573   -3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9914    0.8066   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673   -2.0796   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9398   -3.7404   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887   -2.3252   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7687    4.0324    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5955    0.1722    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    3.0894    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    3.5834    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    2.9122    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -0.6395    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7955   -1.3804   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.5981   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    2.0610   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.8392    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -2.2912   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5924    0.0469   -0.8737 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>
NP0247024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7?,12-8+,18-9?,19-10+,20-13?,21-14+

> <INCHI_KEY>
CZSBHMFVVLYIQQ-RDVATZJHSA-N

> <FORMULA>
C38H54O19

> <MOLECULAR_WEIGHT>
814.831

> <EXACT_MASS>
814.325929519

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
84.6043645784378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-1.4401019349999997

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19165258627106

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74605090981471

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648398008468183

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
201.0725000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335 -27.720   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667 -27.720   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334 -28.490   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334 -30.030   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000 -30.800   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667 -32.340   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.335 -30.800   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.002 -27.720   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17   38                                                  
CONECT   38   37                                                            
CONECT   39    2   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid	Generator

Chemical Formula

C₃₈H₅₄O₁₉

Average Mass

814.8310 Da

Monoisotopic Mass

814.32593 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7?,12-8+,18-9?,19-10+,20-13?,21-14+

InChI Key

CZSBHMFVVLYIQQ-RDVATZJHSA-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

Species Name	Source	Reference
Crocus sativus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acid ester
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.75	ALOGPS
logP	-1.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	201.07 m³·mol⁻¹	ChemAxon
Polarizability	84.6 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate (NP0247024)

MOL for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D MOL for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D SDF for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D-SDF for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

PDB for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D PDB for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

SMILES for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

INCHI for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

Structure for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D Structure for NP0247024 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)