NP-MRD: Showing NP-Card for Stevioside D (NP0140974)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 22:01:16 UTC

Updated at

2022-06-29 22:01:16 UTC

NP-MRD ID

NP0140974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stevioside D

Description

Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200012D          

 55 61  0  0  1  0            999 V2000
   -1.7806    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    4.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6311    3.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7248    2.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0618    2.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3051    2.7285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2114    3.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    2.5662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2083    3.3858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9650    3.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6280    3.2235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5343    2.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    2.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6838    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.7645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9499    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7888    0.1804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3318    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -0.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -0.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0552   -0.6004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5166   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -1.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4705   -3.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3391   -4.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5681   -4.3115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9284   -3.7905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0598   -2.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -4.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -5.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -4.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -2.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    3.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    3.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    4.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    3.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    2.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    4.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  6  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
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  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
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  1  6  0  0  0
 24 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 40 45  1  6  0  0  0
 39 46  1  1  0  0  0
 38 47  1  6  0  0  0
 20 48  1  1  0  0  0
 12 49  1  1  0  0  0
 49 50  1  0  0  0  0
 11 51  1  6  0  0  0
 10 52  1  1  0  0  0
  5 53  1  6  0  0  0
  4 54  1  1  0  0  0
  3 55  1  6  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   -2.2439    1.7234    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    0.5949   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    0.4802   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.4727   -0.6214 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2795   -0.9589   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -0.7241   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    0.5699   -0.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0248    0.3034    0.9996 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5306   -0.9108    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    1.4599    1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    2.6088    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    2.0107    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.2110   -0.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1859    2.2490   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.3266   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -0.8866   -0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    0.9420   -0.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664    0.1687   -0.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4003    0.2860    0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941   -0.3882    0.7489 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7807    0.4811    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061    0.9978    2.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   -1.0660   -0.5504 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2395   -2.3218   -0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6040   -0.2385   -1.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7353    0.3692   -2.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7536   -1.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7155    1.0266   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    0.1106    0.6992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0420   -0.6641    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   -0.7550    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -0.7874    0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1078   -1.2685   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -0.8512    0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0340   -1.8662    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447   -2.7810    0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3684   -4.2124    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9826   -4.4699    1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -2.6893   -1.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7928   -3.6008   -1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315   -1.3173   -1.7388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5578   -1.1240   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -0.2262   -0.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3164    0.1983   -0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621    1.5009   -0.4791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7900    2.1092    0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9277    1.9447    1.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6880    0.7572    2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1825    1.6377    0.7109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7769    2.8765    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9925    0.9059   -0.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5307   -0.3708   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8978    1.6554   -1.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2092    2.9915   -1.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -1.5691   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    1.8329    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    2.6409   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -0.0075   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127    1.4652   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.4725   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -2.0566   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.5903   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -1.6034   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    1.2654   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.8778    2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.8463    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -1.8724    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    1.8785    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    1.1703    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.0163    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    3.3196    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    1.3768    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    2.8330    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    2.5029   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    1.7432   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    3.1766   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -0.8911   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529   -1.1906    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9334    1.2539    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6816   -0.1808    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    1.8712    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789   -1.3127   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8800   -2.5983    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086   -0.9262   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -0.2360   -2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416    1.6997   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989    2.0063   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.1226    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -1.6726    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.1036    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    0.1503    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -1.6179    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -0.0646    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -2.6125    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373   -4.9371   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649   -4.3600    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8828   -4.8450    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -3.0041   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817   -4.4338   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956   -1.3155   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -1.3903   -3.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408    0.5024   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494    2.0855   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0900    2.7962    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5819    0.5244    2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7960    0.9927    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428   -0.1026    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9310    1.1355    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6768    2.7276   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9164    0.8363   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6695   -1.0187   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7004    1.2450   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    3.6013   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.3906    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -1.9711   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 44  1  0
 44 43  1  0
 43 41  1  0
 41 42  1  0
 41 39  1  0
 39 40  1  0
 39 36  1  0
 36 37  1  0
 37 38  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 32 33  1  1
 32 55  1  0
 55  4  1  0
  4  3  1  6
  3  2  1  0
  2  1  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 45 53  1  0
 53 54  1  0
 53 51  1  0
 51 52  1  0
 51 49  1  0
 49 50  1  0
 49 47  1  0
 34 43  1  0
  2 32  1  0
 13  7  1  0
 27 18  1  0
 31 32  1  0
 29  4  1  0
 48105  1  0
 48106  1  0
 48107  1  0
 47104  1  1
 45103  1  6
 43102  1  6
 41100  1  6
 42101  1  0
 39 98  1  1
 40 99  1  0
 36 94  1  6
 37 95  1  0
 37 96  1  0
 38 97  1  0
 34 93  1  1
 55114  1  0
 55115  1  0
  3 58  1  0
  3 59  1  0
  1 56  1  0
  1 57  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  6
  9 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 14 74  1  0
 14 75  1  0
 14 76  1  0
 18 77  1  6
 20 78  1  1
 21 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  1
 24 83  1  0
 25 84  1  6
 26 85  1  0
 27 86  1  1
 28 87  1  0
 29 88  1  6
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 53112  1  6
 54113  1  0
 51110  1  6
 52111  1  0
 49108  1  1
 50109  1  0
M  END


  Mrv1652306302200012D          

 55 61  0  0  1  0            999 V2000
   -1.7806    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    4.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6311    3.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7248    2.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0618    2.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3051    2.7285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2114    3.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    2.5662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2083    3.3858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9650    3.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6280    3.2235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5343    2.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    2.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6838    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.7645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9499    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7888    0.1804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3318    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -0.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -0.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0552   -0.6004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5166   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -1.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4705   -3.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3391   -4.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5681   -4.3115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9284   -3.7905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0598   -2.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -4.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -5.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -4.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -2.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    3.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    3.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    4.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    3.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    2.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    4.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  6  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
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  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
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  1  6  0  0  0
 24 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 40 45  1  6  0  0  0
 39 46  1  1  0  0  0
 38 47  1  6  0  0  0
 20 48  1  1  0  0  0
 12 49  1  1  0  0  0
 49 50  1  0  0  0  0
 11 51  1  6  0  0  0
 10 52  1  1  0  0  0
  5 53  1  6  0  0  0
  4 54  1  1  0  0  0
  3 55  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@]23CC4(CC2=C)CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]4CC3)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37?,38+/m1/s1

> <INCHI_KEY>
CANAPGLEBDTCAF-ZWUCQZHCSA-N

> <FORMULA>
C38H60O17

> <MOLECULAR_WEIGHT>
788.881

> <EXACT_MASS>
788.383050472

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.324   9.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.499   7.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.911   6.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.086   5.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.849   4.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.436   5.093   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.261   6.623   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.199   4.177   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.214   4.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.389   6.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.801   6.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.039   6.017   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.864   4.487   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.451   3.874   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.277   2.344   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.514   1.427   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.640   2.591   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.192   2.219   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.544   0.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.072   0.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.086   1.496   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.597   1.198   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.094  -0.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.081  -1.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.570  -1.121   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.564  -2.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.035  -2.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.401  -0.549   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.521   0.479   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.845  -1.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.731   0.014   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.202  -0.174   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.204  -2.472   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.835  -2.939   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.029  -3.912   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.396  -3.487   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.151  -5.007   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.345  -5.980   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.100  -7.500   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.660  -8.048   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.466  -7.076   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.712  -5.555   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.027  -7.623   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.782  -9.144   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.415  -9.568   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.294  -8.473   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.784  -5.432   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.574   1.794   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.451   6.631   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.689   5.714   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.976   8.464   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.849   7.237   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.024   2.950   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.499   4.783   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.149   7.843   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   55                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6   53                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   52                                                  
CONECT   11   10   12   51                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29   31                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   25   48                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33   34                                             
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   19   29   30                                             
CONECT   29   28   16                                                       
CONECT   30   28   31                                                       
CONECT   31   30   16   32                                                  
CONECT   32   31                                                            
CONECT   33   24                                                            
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   47                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   38                                                            
CONECT   48   20                                                            
CONECT   49   12   50                                                       
CONECT   50   49                                                            
CONECT   51   11                                                            
CONECT   52   10                                                            
CONECT   53    5                                                            
CONECT   54    4                                                            
CONECT   55    3                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0,.0,]hexadecane-5-carboxylic acid	Generator

Chemical Formula

C₃₈H₆₀O₁₇

Average Mass

788.8810 Da

Monoisotopic Mass

788.38305 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@]23CC4(CC2=C)CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]4CC3)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37?,38+/m1/s1

InChI Key

CANAPGLEBDTCAF-ZWUCQZHCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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

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

81422646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146075480

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Stevioside D (NP0140974)

MOL for NP0140974 (Stevioside D)

3D MOL for NP0140974 (Stevioside D)

3D SDF for NP0140974 (Stevioside D)

3D-SDF for NP0140974 (Stevioside D)

PDB for NP0140974 (Stevioside D)

3D PDB for NP0140974 (Stevioside D)

SMILES for NP0140974 (Stevioside D)

INCHI for NP0140974 (Stevioside D)

Structure for NP0140974 (Stevioside D)

3D Structure for NP0140974 (Stevioside D)