NP-MRD: Showing NP-Card for (18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid (NP0003389)

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Record Information

Version

2.0

Created at

2020-12-09 00:39:45 UTC

Updated at

2021-07-15 16:46:18 UTC

NP-MRD ID

NP0003389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid

Provided By

NPAtlas

Description

(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid is found in Acarospora and Pleopsidium gobiense. Based on a literature review very few articles have been published on (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 83 84  0  0  0  0            999 V2000
   11.0128    0.0098    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323   -0.3837    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381   -1.6840    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384   -2.6461    1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572   -1.6647   -0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -0.3144   -0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3941    0.2768    0.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0553   -0.3827    0.4850 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0575   -1.8008    0.8195 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8788   -2.5604    1.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6571   -2.7914    0.4886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6231   -1.8072    0.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8133   -0.5644   -0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4617    0.1487   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8412    0.5068    0.5590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4743    1.2448    0.3514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4448    0.3737   -0.4062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7659    1.1344   -0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7432    0.2656   -1.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0673    0.9644   -1.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8717    2.2427   -2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    1.1306   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652    0.4282   -0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8808    1.3814   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1288    0.7835    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2028    1.8401   -0.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1250    2.4810   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1868    0.1094    1.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4520   -0.4099    1.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1841   -1.0303    1.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1127   -1.7166    2.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230   -0.5433    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1131   -1.6879    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.2666   -0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5604    1.7284   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310    2.3555    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    2.4662   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169   -0.5935    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5119    0.9657    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942   -0.1611   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    1.3877    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    0.0944    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -0.2957   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.1915    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.9854    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -2.4251   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -2.1062    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -3.6041    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -3.6739    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -3.3979   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -2.3375   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -1.4721    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.2162    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.6702   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.0471   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.5629   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.3641    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.2007    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    1.4881    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    2.1368   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.0527   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.5349    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    2.0991   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.3142    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.0356   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -0.6858   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.2778   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    2.1659   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    3.1375   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157    2.3764   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1087   -0.1457   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2387    0.0418   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2473    2.5261    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1812    1.2767   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4974    3.2650   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    0.7759    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9260   -0.6978    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5381   -1.7001    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -1.6708    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -0.1704    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -2.1313   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -0.1498   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805    3.3130   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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  1  0  0  0  0
 15 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
 20 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
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34  2  1  0  0  0  0
 32 23  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  6 40  1  6  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  6  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 23 71  1  6  0  0  0
 25 72  1  6  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  1  0  0  0
 29 77  1  0  0  0  0
 30 78  1  6  0  0  0
 31 79  1  0  0  0  0
 32 80  1  1  0  0  0
 33 81  1  0  0  0  0
 34 82  1  6  0  0  0
 37 83  1  0  0  0  0
M  END

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
   11.0128    0.0098    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323   -0.3837    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381   -1.6840    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384   -2.6461    1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572   -1.6647   -0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -0.3144   -0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3941    0.2768    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -0.3827    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -1.8008    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -2.5604    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.7914    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -1.8072    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.5644   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.1487   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.5068    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    1.2448    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.3737   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    1.1344   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.2656   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    0.9644   -1.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8717    2.2427   -2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    1.1306   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652    0.4282   -0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8808    1.3814   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1288    0.7835    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2028    1.8401   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1250    2.4810   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1868    0.1094    1.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4520   -0.4099    1.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1841   -1.0303    1.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1127   -1.7166    2.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230   -0.5433    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1131   -1.6879    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.2666   -0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5604    1.7284   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310    2.3555    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    2.4662   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169   -0.5935    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5119    0.9657    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942   -0.1611   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    1.3877    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    0.0944    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -0.2957   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.1915    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.9854    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -2.4251   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -2.1062    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -3.6041    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -3.6739    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -3.3979   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -2.3375   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -1.4721    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.2162    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.6702   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.0471   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.5629   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.3641    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.2007    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    1.4881    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    2.1368   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.0527   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.5349    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    2.0991   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.3142    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.0356   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -0.6858   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.2778   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    2.1659   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    3.1375   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157    2.3764   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1087   -0.1457   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2387    0.0418   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2473    2.5261    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1812    1.2767   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4974    3.2650   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    0.7759    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9260   -0.6978    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5381   -1.7001    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -1.6708    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -0.1704    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -2.1313   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -0.1498   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805    3.3130   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34  2  1  0
 32 23  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  6
 21 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  6
 25 72  1  6
 26 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  6
 31 79  1  0
 32 80  1  1
 33 81  1  0
 34 82  1  6
 37 83  1  0
M  END


  Mrv1652307012117083D          

 83 84  0  0  0  0            999 V2000
   11.0128    0.0098    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323   -0.3837    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381   -1.6840    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384   -2.6461    1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572   -1.6647   -0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -0.3144   -0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3941    0.2768    0.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0553   -0.3827    0.4850 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0575   -1.8008    0.8195 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8788   -2.5604    1.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6571   -2.7914    0.4886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6231   -1.8072    0.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8133   -0.5644   -0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4617    0.1487   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8412    0.5068    0.5590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4743    1.2448    0.3514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4448    0.3737   -0.4062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7659    1.1344   -0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7432    0.2656   -1.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0673    0.9644   -1.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8717    2.2427   -2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    1.1306   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652    0.4282   -0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8808    1.3814   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1288    0.7835    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2028    1.8401   -0.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1250    2.4810   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1868    0.1094    1.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4520   -0.4099    1.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1841   -1.0303    1.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1127   -1.7166    2.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230   -0.5433    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1131   -1.6879    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.2666   -0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5604    1.7284   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310    2.3555    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    2.4662   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169   -0.5935    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5119    0.9657    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942   -0.1611   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    1.3877    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    0.0944    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -0.2957   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.1915    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.9854    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -2.4251   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -2.1062    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -3.6041    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -3.6739    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -3.3979   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -2.3375   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -1.4721    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.2162    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.6702   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.0471   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.5629   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.3641    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.2007    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    1.4881    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    2.1368   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.0527   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.5349    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    2.0991   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.3142    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.0356   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -0.6858   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.2778   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    2.1659   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    3.1375   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157    2.3764   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1087   -0.1457   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2387    0.0418   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2473    2.5261    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1812    1.2767   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4974    3.2650   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    0.7759    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9260   -0.6978    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5381   -1.7001    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -1.6708    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -0.1704    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -2.1313   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -0.1498   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805    3.3130   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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  1  0  0  0  0
 15 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
 20 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
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34  2  1  0  0  0  0
 32 23  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  6 40  1  6  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  6  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 23 71  1  6  0  0  0
 25 72  1  6  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  1  0  0  0
 29 77  1  0  0  0  0
 30 78  1  6  0  0  0
 31 79  1  0  0  0  0
 32 80  1  1  0  0  0
 33 81  1  0  0  0  0
 34 82  1  6  0  0  0
 37 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O10/c1-17(35-27-24(31)23(30)22(29)20(16-28)37-27)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(25(32)33)18(2)26(34)36-19/h17,19-24,27-31H,2-16H2,1H3,(H,32,33)/t17-,19-,20+,21-,22+,23-,24+,27+/m0/s1

> <INCHI_KEY>
BQMKIYAUBIGCRK-LDZXAOCSSA-N

> <FORMULA>
C27H46O10

> <MOLECULAR_WEIGHT>
530.655

> <EXACT_MASS>
530.309097681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.63494201793231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.6958264236666647

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210589250022897

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.240029361530067

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835402761526

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
133.68750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
   11.0128    0.0098    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323   -0.3837    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381   -1.6840    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384   -2.6461    1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572   -1.6647   -0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -0.3144   -0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3941    0.2768    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -0.3827    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -1.8008    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -2.5604    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.7914    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -1.8072    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.5644   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.1487   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.5068    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    1.2448    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.3737   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    1.1344   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.2656   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    0.9644   -1.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8717    2.2427   -2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    1.1306   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652    0.4282   -0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8808    1.3814   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1288    0.7835    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2028    1.8401   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1250    2.4810   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1868    0.1094    1.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4520   -0.4099    1.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1841   -1.0303    1.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1127   -1.7166    2.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230   -0.5433    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1131   -1.6879    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.2666   -0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5604    1.7284   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310    2.3555    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    2.4662   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169   -0.5935    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5119    0.9657    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942   -0.1611   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    1.3877    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    0.0944    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -0.2957   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.1915    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.9854    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -2.4251   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -2.1062    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -3.6041    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -3.6739    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -3.3979   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -2.3375   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -1.4721    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.2162    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.6702   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.0471   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.5629   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.3641    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.2007    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    1.4881    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    2.1368   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.0527   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.5349    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    2.0991   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.3142    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.0356   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -0.6858   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.2778   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    2.1659   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    3.1375   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157    2.3764   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1087   -0.1457   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2387    0.0418   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2473    2.5261    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1812    1.2767   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4974    3.2650   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    0.7759    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9260   -0.6978    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5381   -1.7001    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -1.6708    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -0.1704    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -2.1313   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -0.1498   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805    3.3130   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34  2  1  0
 32 23  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  6
 21 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  6
 25 72  1  6
 26 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  6
 31 79  1  0
 32 80  1  1
 33 81  1  0
 34 82  1  6
 37 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.013   0.010   1.210  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.132  -0.384   0.337  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.438  -1.684   0.398  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.638  -2.646   1.171  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.457  -1.665  -0.614  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.159  -0.314  -0.856  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.394   0.277   0.255  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.055  -0.383   0.485  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.058  -1.801   0.820  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.879  -2.560   1.211  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.657  -2.791   0.489  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.623  -1.807   0.218  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.813  -0.564  -0.537  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.462   0.149  -0.738  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.841   0.507   0.559  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.474   1.245   0.351  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.445   0.374  -0.406  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.766   1.134  -0.587  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.743   0.266  -1.349  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.067   0.964  -1.552  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.872   2.243  -2.335  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.673   1.131  -0.334  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.865   0.428  -0.208  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.881   1.381  -0.078  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.129   0.784   0.027  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.203   1.840  -0.108  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.125   2.481  -1.319  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.187   0.109   1.381  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.452  -0.410   1.644  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.184  -1.030   1.340  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.113  -1.717   2.528  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.823  -0.543   0.926  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.113  -1.688   0.494  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.593   0.267  -0.872  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.560   1.728  -0.828  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.931   2.356   0.189  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.117   2.466  -1.913  0.00  0.00           O+0
HETATM   38  H   UNK     0      11.317  -0.594   2.071  0.00  0.00           H+0
HETATM   39  H   UNK     0      11.512   0.966   1.143  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.694  -0.161  -1.860  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.265   1.388   0.158  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.975   0.094   1.202  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.511  -0.296  -0.532  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.445   0.192   1.193  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.845  -1.985   1.643  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.533  -2.425  -0.043  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.552  -2.106   2.236  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.247  -3.604   1.636  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.107  -3.674   1.042  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.880  -3.398  -0.498  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.678  -2.337  -0.183  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.208  -1.472   1.252  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.369   0.216   0.104  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.324  -0.670  -1.493  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.653   1.047  -1.335  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.847  -0.563  -1.342  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.653  -0.364   1.249  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.513   1.201   1.099  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.935   1.488   1.329  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.284   2.137  -0.271  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.064   0.053  -1.391  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.603  -0.535   0.209  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.590   2.099  -1.061  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.176   1.314   0.427  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.257   0.036  -2.328  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.913  -0.686  -0.808  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.690   0.278  -2.181  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.882   2.166  -2.840  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.871   3.138  -1.703  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.616   2.376  -3.142  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.109  -0.146  -1.134  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.239   0.042  -0.767  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.247   2.526   0.742  0.00  0.00           H+0
HETATM   74  H   UNK     0     -11.181   1.277  -0.092  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.497   3.265  -1.259  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.884   0.776   2.194  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.926  -0.698   0.824  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.538  -1.700   0.503  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.977  -1.671   2.988  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.273  -0.170   1.817  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.701  -2.131  -0.178  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.038  -0.150  -1.808  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.581   3.313  -1.775  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   34   40                                             
CONECT    7    6    8   41   42                                             
CONECT    8    7    9   43   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14   53   54                                             
CONECT   14   13   15   55   56                                             
CONECT   15   14   16   57   58                                             
CONECT   16   15   17   59   60                                             
CONECT   17   16   18   61   62                                             
CONECT   18   17   19   63   64                                             
CONECT   19   18   20   65   66                                             
CONECT   20   19   21   22   67                                             
CONECT   21   20   68   69   70                                             
CONECT   22   20   23                                                       
CONECT   23   22   24   32   71                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   28   72                                             
CONECT   26   25   27   73   74                                             
CONECT   27   26   75                                                       
CONECT   28   25   29   30   76                                             
CONECT   29   28   77                                                       
CONECT   30   28   31   32   78                                             
CONECT   31   30   79                                                       
CONECT   32   30   33   23   80                                             
CONECT   33   32   81                                                       
CONECT   34    6   35    2   82                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   83                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

RDKit          3D

83 84  0  0  0  0  0  0  0  0999 V2000
   11.0128    0.0098    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6157    2.3764   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5805    3.3130   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
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 37 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S)-4-Methylidene-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate	Generator

Chemical Formula

C₂₇H₄₆O₁₀

Average Mass

530.6550 Da

Monoisotopic Mass

530.30910 Da

IUPAC Name

(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylic acid

Traditional Name

(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@@H]1C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H46O10/c1-17(35-27-24(31)23(30)22(29)20(16-28)37-27)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(25(32)33)18(2)26(34)36-19/h17,19-24,27-31H,2-16H2,1H3,(H,32,33)/t17-,19-,20+,21-,22+,23-,24+,27+/m0/s1

InChI Key

BQMKIYAUBIGCRK-LDZXAOCSSA-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
Acarospora	NPAtlas	10963458
Pleopsidium gobiense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Sugar acid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	3.84	ALOGPS
logP	3.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	133.69 m³·mol⁻¹	ChemAxon
Polarizability	58.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017814

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101047257

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid (NP0003389)

MOL for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)

3D MOL for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)

3D SDF for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)

3D-SDF for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)

PDB for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)

3D PDB for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)

SMILES for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)

INCHI for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)

Structure for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)

3D Structure for NP0003389 ((18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid)