NP-MRD: Showing NP-Card for (+)-Arabidopside D (NP0078306)

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Record Information

Version

2.0

Created at

2022-04-28 23:24:23 UTC

Updated at

2022-04-28 23:24:23 UTC

NP-MRD ID

NP0078306

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Arabidopside D

Description

(2S)-1-({8-[(1R,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoyl}oxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 8-[(1S,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoate belongs to the class of organic compounds known as 3-o-beta-d-digalactosyl-sn-glycerols. These are glycosylglycerols carrying a beta-D-digalactose at the 3-position of the glycerol moiety. (+)-Arabidopside D is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on (2S)-1-({8-[(1R,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoyl}oxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 8-[(1S,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201242D          

 68 71  0  0  1  0            999 V2000
   -7.0796    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9237    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    0.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6119   -0.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764   -1.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9237   -2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914   -4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151   -4.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4828   -5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3269   -6.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8907   -7.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4921   -8.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6819   -7.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -8.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5799   -7.0628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8576   -6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -7.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528   -1.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   -0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -4.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -5.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1453   -5.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -6.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -7.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -6.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7894   -7.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -6.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -7.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -8.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151    3.0089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3914    3.5490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6119    3.2789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4560    2.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6764    2.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    3.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    4.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7946    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9506    4.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7301    4.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3537    3.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1333    4.0891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2892    4.8992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6656    5.4393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8860    5.1692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2624    5.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8215    6.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0688    5.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7569    3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5365    3.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  1 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
 51 52  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  1  1  0  0  0
 51 54  1  6  0  0  0
 50 55  1  6  0  0  0
 49 56  1  6  0  0  0
 56 57  1  0  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  1  0  0  0
 62 65  1  6  0  0  0
 61 66  1  6  0  0  0
 60 67  1  6  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

148151  0  0  0  0  0  0  0  0999 V2000
    2.0532    3.9255   -9.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    4.0948   -8.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    5.1104   -7.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    4.8186   -6.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    3.5270   -5.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    3.7075   -4.3820 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0795    4.0222   -4.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    5.1084   -5.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    2.8137   -4.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    1.9063   -3.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    2.4126   -3.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6168    2.5353   -2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    3.1208   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.1493   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    3.6786    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    3.6717    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    2.3116    2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    1.3359    2.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    0.0461    2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -0.1127    2.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.9908    3.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -2.2287    3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -3.0482    2.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5323   -4.2580    3.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -3.8714    3.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -4.9258    4.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8140   -5.0088    5.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -5.9379    6.5036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9626   -6.3346    7.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -6.8958    7.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -7.3298    8.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2148   -6.6632    8.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -6.5913    7.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9148   -5.8256    7.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -4.5583    7.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9227   -9.0211    7.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0224   -5.4176    6.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2720   -3.1568    5.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -4.7986    4.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2202   -5.9385    3.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -2.2584    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -2.0518    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -2.6291   -0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -1.2284   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.9879   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -0.2916   -1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -0.0200   -3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.6402   -2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    0.9483   -3.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    1.8883   -4.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    3.2888   -4.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1890    4.0881   -5.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852    5.0887   -5.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    5.0870   -4.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    5.8968   -4.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    3.9866   -4.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7081    4.5909   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017    5.2720   -2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    4.9208   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    3.8053   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318    4.2814    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    4.8947  -10.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.1606  -10.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    3.6570   -9.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397    4.5584   -8.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    3.1617   -7.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    6.1168   -7.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    5.6510   -5.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    2.7021   -6.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.2369   -5.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    4.5677   -3.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    2.6675   -4.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    0.9314   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.6388   -4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
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  Mrv1652304292201242D          

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> <DATABASE_ID>
NP0078306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C[C@H]1[C@H](CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCCC[C@H]2C=CC(=O)[C@@H]2C\C=C/CC)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H80O17/c1-3-5-13-21-36-33(25-27-38(36)53)19-15-9-7-11-17-23-42(55)63-30-35(66-43(56)24-18-12-8-10-16-20-34-26-28-39(54)37(34)22-14-6-4-2)31-64-50-49(62)47(60)45(58)41(68-50)32-65-51-48(61)46(59)44(57)40(29-52)67-51/h5-6,13-14,25-28,33-37,40-41,44-52,57-62H,3-4,7-12,15-24,29-32H2,1-2H3/b13-5-,14-6-/t33-,34+,35-,36+,37-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1

> <INCHI_KEY>
JFTWMYLCKKDOGZ-PIXATSFJSA-N

> <FORMULA>
C51H80O17

> <MOLECULAR_WEIGHT>
965.184

> <EXACT_MASS>
964.539551116

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
106.37121760908401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-({8-[(1R,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoyl}oxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 8-[(1S,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
6.107349649999999

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924105403277

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700020442457

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
265.2699999999999

> <JCHEM_REFRACTIVITY>
252.86990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-({8-[(1R,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoyl}oxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 8-[(1S,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -13.215   3.600   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.924   2.088   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.469   1.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.178   0.072   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -12.342  -0.937   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -12.051  -2.449   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.596  -2.953   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -13.215  -3.457   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.924  -4.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.088  -5.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.797  -7.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.962  -8.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.835 -11.018   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.544 -12.530   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.596 -13.655   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.852 -15.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.340 -14.712   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -13.215 -15.764   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -14.149 -13.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.801 -12.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.482 -13.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.134 -12.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.104 -10.952   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.423 -10.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.723  -0.432   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.432  -1.945   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.977  -2.449   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.813  -1.441   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.686  -3.961   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.231  -4.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.939  -5.977   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.484  -6.481   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.193  -7.994   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.738  -8.498   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.447 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.992 -10.514   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.271  -9.633   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.499 -10.562   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.995 -12.017   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.876 -13.281   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.544 -11.988   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.474 -13.216   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.002 -13.025   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.931 -14.253   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.332 -15.672   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.804 -15.863   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -14.670   4.104   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -14.962   5.617   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.797   6.625   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.342   6.121   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.051   4.608   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.596   4.104   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -11.178   7.129   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -14.088   8.137   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -16.417   6.121   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -16.708   7.633   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -18.163   8.137   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -19.327   7.129   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -20.782   7.633   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -21.073   9.145   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -19.909  10.153   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -18.454   9.649   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -17.290  10.657   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -20.200  11.666   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -22.528   9.649   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -21.946   6.625   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -23.401   7.129   0.000  0.00  0.00           O+0
CONECT    1    2   48   52                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    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                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    4   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   37   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48    1   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51    1   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   50                                                            
CONECT   56   49   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   65                                                  
CONECT   63   62   58   64                                                  
CONECT   64   63                                                            
CONECT   65   62                                                            
CONECT   66   61                                                            
CONECT   67   60   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

View in JSmol

Synonyms

Value	Source
(2S)-1-({8-[(1R,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoyl}oxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 8-[(1S,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid	Generator

Chemical Formula

C₅₁H₈₀O₁₇

Average Mass

965.1840 Da

Monoisotopic Mass

964.53955 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC\C=C/C[C@H]1[C@H](CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCCC[C@H]2C=CC(=O)[C@@H]2C\C=C/CC)C=CC1=O

InChI Identifier

InChI=1S/C51H80O17/c1-3-5-13-21-36-33(25-27-38(36)53)19-15-9-7-11-17-23-42(55)63-30-35(66-43(56)24-18-12-8-10-16-20-34-26-28-39(54)37(34)22-14-6-4-2)31-64-50-49(62)47(60)45(58)41(68-50)32-65-51-48(61)46(59)44(57)40(29-52)67-51/h5-6,13-14,25-28,33-37,40-41,44-52,57-62H,3-4,7-12,15-24,29-32H2,1-2H3/b13-5-,14-6-/t33-,34+,35-,36+,37-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1

InChI Key

JFTWMYLCKKDOGZ-PIXATSFJSA-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
Arabidopsis thaliana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-beta-d-digalactosyl-sn-glycerols. These are glycosylglycerols carrying a beta-D-digalactose at the 3-position of the glycerol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

3-O-beta-D-digalactosyl-sn-glycerols

Alternative Parents

Substituents

3-o-beta-d-digalactosyl-sn-glycerol
Prostaglandin skeleton
Eicosanoid
Glycosyldiacylglycerol
Glycosyldiradylglycerol
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acid ester
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Cyclic ketone
Secondary alcohol
Ketone
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	4.37	ALOGPS
logP	6.11	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	265.27 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	252.87 m³·mol⁻¹	ChemAxon
Polarizability	106.37 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

162955407

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Arabidopside D (NP0078306)

MOL for NP0078306 ((+)-Arabidopside D)

3D MOL for NP0078306 ((+)-Arabidopside D)

3D SDF for NP0078306 ((+)-Arabidopside D)

3D-SDF for NP0078306 ((+)-Arabidopside D)

PDB for NP0078306 ((+)-Arabidopside D)

3D PDB for NP0078306 ((+)-Arabidopside D)

SMILES for NP0078306 ((+)-Arabidopside D)

INCHI for NP0078306 ((+)-Arabidopside D)

Structure for NP0078306 ((+)-Arabidopside D)

3D Structure for NP0078306 ((+)-Arabidopside D)