NP-MRD: Showing NP-Card for Rebaudioside N (NP0140704)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 21:47:48 UTC

Updated at

2022-06-29 21:47:48 UTC

NP-MRD ID

NP0140704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rebaudioside N

Description

Rebaudioside n belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety. Thus, rebaudioside N is considered to be an isoprenoid. It was first documented in 2020 (PMID: 32790304). Based on a literature review a significant number of articles have been published on Rebaudioside n (PMID: 34129077) (PMID: 35741943) (PMID: 34422887) (PMID: 33530603).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223472D          

 88 97  0  0  1  0            999 V2000
    6.6605    6.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    5.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2330    5.9851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5378    5.5409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5749    4.7168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3071    4.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0024    4.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    3.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    3.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7717    3.5768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5040    3.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5410    2.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8458    1.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    2.3084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4183    1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    0.5959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3183   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -0.3708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9549    0.4163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4013    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    0.0848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8891   -0.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6457   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.9158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8145   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -1.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -2.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0895   -2.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0406   -3.4711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6970   -3.8405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3858   -3.3865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3369   -2.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -4.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -4.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -3.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -4.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3694   -5.2028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3205   -6.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5829   -6.3958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1059   -5.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0571   -5.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -7.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -7.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -6.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -4.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -2.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -2.7321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4671   -3.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1559   -4.0098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8935   -3.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9424   -2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2536   -2.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -1.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -4.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -4.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -4.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685    2.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    4.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    4.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3928    5.6693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0880    6.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8203    5.7335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8574    4.9093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1621    4.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896    4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2849    4.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155    6.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510    6.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    6.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    4.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    5.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    6.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 30 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  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
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 42 43  1  0  0  0  0
 39 44  1  1  0  0  0
 38 45  1  6  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 50 52  1  6  0  0  0
 52 53  1  0  0  0  0
 49 54  1  1  0  0  0
 48 55  1  6  0  0  0
 47 56  1  1  0  0  0
 37 57  1  1  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
 62 64  1  1  0  0  0
 64 65  1  0  0  0  0
 61 66  1  6  0  0  0
 60 67  1  1  0  0  0
 59 68  1  6  0  0  0
 22 69  1  6  0  0  0
 18 70  1  1  0  0  0
 12 71  1  1  0  0  0
 71 72  1  0  0  0  0
 11 73  1  6  0  0  0
 10 74  1  1  0  0  0
 75 74  1  1  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 75 80  1  0  0  0  0
 79 81  1  1  0  0  0
 81 82  1  0  0  0  0
 78 83  1  6  0  0  0
 77 84  1  1  0  0  0
 76 85  1  6  0  0  0
  5 86  1  6  0  0  0
  4 87  1  6  0  0  0
  3 88  1  1  0  0  0
M  END

     RDKit          3D

178187  0  0  0  0  0  0  0  0999 V2000
    3.6819    0.8214   -2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    0.0323   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    0.4880   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -0.8530   -1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6872   -0.6101   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -0.9958   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.2112   -2.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6148   -2.2350   -2.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6798   -3.3567   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -2.8237   -4.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -2.9392   -5.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -2.8078   -4.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -1.4250   -3.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8983   -0.4934   -4.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -1.2999   -2.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871   -2.3014   -2.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -0.1088   -2.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852   -0.0275   -1.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7871    0.7478   -2.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    2.0910   -2.6517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2801    2.4794   -3.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109    2.1049   -4.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4848    2.7073   -1.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2534    3.8376   -1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284    1.5752   -0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4161    2.0356    0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8054    2.0021    0.9875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2404    3.3053    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6097    3.4551    1.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8894    4.9391    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2165    5.2605    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2053    2.7778    2.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5966    2.8616    2.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8127    1.3240    2.2286 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3479    0.6250    3.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3275    1.1160    2.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1876   -0.2483    1.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    0.5327   -0.3914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1688   -0.4045    0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226   -0.5001    1.4989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6950   -1.8313    1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -2.6888    1.9462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2762   -4.1041    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087   -2.5716    3.4388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2835   -2.4753    3.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.2855    3.8895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9115   -1.2999    3.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -0.2017    2.8727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0699    0.9721    3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -1.4451   -2.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8858   -2.1680   -2.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.4375   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.2910   -0.8758 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8744   -1.4920    0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -1.6471   -0.3167 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6901   -2.9111   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   -3.1222    1.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9858   -4.5496    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787   -4.7065    2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685   -2.1343    2.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6049   -2.3985    3.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -0.7518    1.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6524    0.2180    2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    0.9623    3.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4263    0.6956    4.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    1.1626    5.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4293    1.1037    6.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051    1.5841    7.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210    2.4987    4.7609 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1541    2.3289    3.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9589    3.2809    4.0204 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9575    3.6652    4.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    2.4055    2.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0830    2.6950    1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -0.5544    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2782   -0.5297   -0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111    0.5763   -1.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8548    0.1210   -2.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    1.0639   -3.2691 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4799    0.4518   -4.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567    1.3481   -5.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8928    1.2777   -2.8773 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2641    2.6016   -3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9907    0.8862   -1.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2873   -0.4504   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    1.3071   -0.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6212    2.6874   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.5012   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    1.7818   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    0.5356   -2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    1.1027   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.9487   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.4872   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -1.0844    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.8846   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -0.1884   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.2098   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -4.1541   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -3.8621   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -3.0711   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -3.8856   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -2.1954   -4.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -3.9129   -5.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -2.1671   -5.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -3.6070   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -2.7329   -5.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -0.8968   -5.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -0.3101   -5.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.4527   -4.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5183   -1.0157   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    2.5935   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    3.6057   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    2.1000   -3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    2.4896   -5.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    2.8253   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779    4.3974   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8980    1.1915   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2047    1.6010    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9410    2.9472    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3222    5.3530    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4218    5.3754    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5272    4.9271    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8048    3.2981    3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9764    2.4872    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2953    0.9513    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0666    1.1880    3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8199    1.2101    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6736   -0.7929    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    1.0151   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    0.1871    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592   -2.4719    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474   -4.1720    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -4.8676    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316   -4.2197    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891   -3.4498    3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7925   -3.2288    3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -0.9321    4.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -1.9776    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435   -0.0054    2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    1.7501    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -0.5688   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -1.6601   -3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -3.1574   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -2.6791   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -3.3379   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -1.5484   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -3.0563    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -4.7059    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876   -5.2273    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -4.6761    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -2.1584    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827   -2.2966    4.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059   -0.6893    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    0.6194    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688    0.4205    4.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.6598    7.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015    0.0666    7.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3093    0.9210    7.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.0884    5.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914    1.7125    4.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    4.1522    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926    4.5151    5.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245    2.7173    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970    3.0120    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    0.4112   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6864    1.3124   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    2.0209   -3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    0.1733   -5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -0.4508   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8878    1.0778   -6.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    0.6398   -3.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598    2.8704   -3.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    1.4940   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159   -0.8378   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190    1.1666    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3085    3.1178   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.8908    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -2.5574   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
 13 15  1  1
 13 14  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  1
  8 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 88  1  0
 88  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
 53 54  1  1
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 66 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
 62 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 79 82  1  0
 82 83  1  0
 82 84  1  0
 84 85  1  0
 84 86  1  0
 86 87  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
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 40 48  1  0
 48 49  1  0
 48 46  1  0
 46 47  1  0
 46 44  1  0
 44 45  1  0
 44 42  1  0
 25 38  1  0
 36 27  1  0
  7 13  1  0
 75 55  1  0
 86 77  1  0
  7  8  1  0
 73 64  1  0
  4 50  1  0
  2 53  1  0
 43132  1  0
 43133  1  0
 43134  1  0
 42131  1  6
 40130  1  6
 38129  1  1
 18110  1  1
 14107  1  0
 14108  1  0
 14109  1  0
 12105  1  0
 12106  1  0
 11103  1  0
 11104  1  0
 10101  1  0
 10102  1  0
  9 98  1  0
  9 99  1  0
  9100  1  0
 50141  1  6
 51142  1  0
 51143  1  0
 52144  1  0
 52145  1  0
 88177  1  0
 88178  1  0
  3 91  1  0
  3 92  1  0
  1 89  1  0
  1 90  1  0
  5 93  1  0
  5 94  1  0
  6 95  1  0
  6 96  1  0
  7 97  1  6
 55146  1  6
 57147  1  6
 58148  1  0
 58149  1  0
 59150  1  0
 60151  1  1
 61152  1  0
 62153  1  6
 64154  1  6
 66155  1  6
 67156  1  0
 67157  1  0
 68158  1  0
 69159  1  1
 70160  1  0
 71161  1  6
 72162  1  0
 73163  1  6
 74164  1  0
 75165  1  1
 77166  1  6
 79167  1  6
 80168  1  0
 80169  1  0
 81170  1  0
 82171  1  6
 83172  1  0
 84173  1  1
 85174  1  0
 86175  1  1
 87176  1  0
 20111  1  6
 21112  1  0
 21113  1  0
 22114  1  0
 23115  1  1
 24116  1  0
 25117  1  6
 27118  1  6
 29119  1  6
 30120  1  0
 30121  1  0
 31122  1  0
 32123  1  1
 33124  1  0
 34125  1  6
 35126  1  0
 36127  1  1
 37128  1  0
 48139  1  6
 49140  1  0
 46137  1  1
 47138  1  0
 44135  1  1
 45136  1  0
M  END


  Mrv1652306292223472D          

 88 97  0  0  1  0            999 V2000
    6.6605    6.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    5.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2330    5.9851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5378    5.5409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5749    4.7168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3071    4.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0024    4.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    3.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    3.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7717    3.5768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5040    3.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5410    2.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8458    1.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    2.3084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4183    1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    0.5959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3183   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -0.3708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9549    0.4163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4013    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    0.0848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8891   -0.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6457   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.9158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8145   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -1.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -2.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0895   -2.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0406   -3.4711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6970   -3.8405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3858   -3.3865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3369   -2.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -4.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -4.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -3.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -4.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3694   -5.2028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3205   -6.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5829   -6.3958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1059   -5.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0571   -5.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -7.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -7.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -6.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -4.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -2.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -2.7321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4671   -3.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1559   -4.0098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8935   -3.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9424   -2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2536   -2.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -1.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -4.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -4.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -4.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685    2.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    4.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    4.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3928    5.6693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0880    6.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8203    5.7335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8574    4.9093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1621    4.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896    4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2849    4.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155    6.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510    6.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    6.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    4.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    5.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    6.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 30 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  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
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 42 43  1  0  0  0  0
 39 44  1  1  0  0  0
 38 45  1  6  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 50 52  1  6  0  0  0
 52 53  1  0  0  0  0
 49 54  1  1  0  0  0
 48 55  1  6  0  0  0
 47 56  1  1  0  0  0
 37 57  1  1  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
 62 64  1  1  0  0  0
 64 65  1  0  0  0  0
 61 66  1  6  0  0  0
 60 67  1  1  0  0  0
 59 68  1  6  0  0  0
 22 69  1  6  0  0  0
 18 70  1  1  0  0  0
 12 71  1  1  0  0  0
 71 72  1  0  0  0  0
 11 73  1  6  0  0  0
 10 74  1  1  0  0  0
 75 74  1  1  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 75 80  1  0  0  0  0
 79 81  1  1  0  0  0
 81 82  1  0  0  0  0
 78 83  1  6  0  0  0
 77 84  1  1  0  0  0
 76 85  1  6  0  0  0
  5 86  1  6  0  0  0
  4 87  1  6  0  0  0
  3 88  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]3(C)CCC[C@@]4(C)[C@@H]5CC[C@@]6(C[C@]5(CC6=C)CC[C@H]34)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/t20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,53+,54+,55+,56-/m0/s1

> <INCHI_KEY>
AKEKAGBWNXIWSS-ZFXKUSSPSA-N

> <FORMULA>
C56H90O32

> <MOLECULAR_WEIGHT>
1275.304

> <EXACT_MASS>
1274.541520738

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
126.87878724984508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-6.4268053556666676

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.096410979933701

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677204469045824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067051358082

> <JCHEM_POLAR_SURFACE_AREA>
512.2000000000002

> <JCHEM_REFRACTIVITY>
281.84569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      12.433  11.292   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.135  10.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.768  11.172   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.471  10.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.540   8.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.907   8.095   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.204   8.924   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.976   6.557   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.343   5.848   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.641   6.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.007   5.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.077   4.429   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.779   3.600   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.412   4.309   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.114   3.480   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.183   1.942   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.550   1.232   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.886   1.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.927  -0.022   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.466  -1.491   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.963  -1.826   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.921  -0.692   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.383   0.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.349   1.942   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.839   1.628   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.272   0.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.393  -1.060   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.939  -2.638   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.361  -2.938   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.313  -1.709   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.387  -0.838   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.599  -0.265   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.081  -0.007   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.759   0.870   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.027  -2.557   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.119  -4.094   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.167  -4.942   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.076  -6.479   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.301  -7.169   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.587  -6.321   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.496  -4.784   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.964  -7.011   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.055  -8.548   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.392  -8.706   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.362  -7.327   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.270  -8.864   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.556  -9.712   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.465 -11.249   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.088 -11.939   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.198 -11.091   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.107  -9.554   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.575 -11.781   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.666 -13.318   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.997 -13.476   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.751 -12.097   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.933  -9.022   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.544  -4.252   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.830  -5.100   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.739  -6.637   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.024  -7.485   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.401  -6.795   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.492  -5.258   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.207  -4.410   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -6.869  -4.568   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.961  -3.031   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.687  -7.643   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.854  -8.782   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -2.030  -8.005   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       6.473  -2.165   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.294   2.534   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.444   3.720   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      16.741   4.549   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      15.305   6.796   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.571   8.215   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      13.869   9.044   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      13.800  10.583   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      15.098  11.412   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.465  10.702   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      16.534   9.164   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      15.236   8.335   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      17.901   8.455   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      19.198   9.284   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      17.762  11.532   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      15.028  12.950   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      13.111  11.960   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       7.242   7.975   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       7.104  11.052   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       9.699  12.711   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   88                                                  
CONECT    4    3    5   87                                                  
CONECT    5    4    6   86                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   74                                                  
CONECT   11   10   12   73                                                  
CONECT   12   11   13   71                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23   70                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   69                                             
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31   34                                             
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   35                                             
CONECT   31   30   26                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26                                                       
CONECT   35   30   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   57                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   37   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   68                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   61                                                            
CONECT   67   60                                                            
CONECT   68   59                                                            
CONECT   69   22                                                            
CONECT   70   18                                                            
CONECT   71   12   72                                                       
CONECT   72   71                                                            
CONECT   73   11                                                            
CONECT   74   10   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   85                                                  
CONECT   77   76   78   84                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79   75                                                       
CONECT   81   79   82                                                       
CONECT   82   81                                                            
CONECT   83   78                                                            
CONECT   84   77                                                            
CONECT   85   76                                                            
CONECT   86    5                                                            
CONECT   87    4                                                            
CONECT   88    3                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₀O₃₂

Average Mass

1275.3040 Da

Monoisotopic Mass

1274.54152 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](OC(=O)[C@]3(C)CCC[C@@]4(C)[C@@H]5CC[C@@]6(C[C@]5(CC6=C)CC[C@H]34)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/t20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,53+,54+,55+,56-/m0/s1

InChI Key

AKEKAGBWNXIWSS-ZFXKUSSPSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Steviol glycosides

Alternative Parents

Substituents

Steviol glycoside
Oligosaccharide
Diterpenoid
Kaurane diterpenoid
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

24606175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92023638

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun Y, Xu X, Zhang T, Yang Y, Tong H, Yuan H: Comparative transcriptome analysis provides insights into steviol glycoside synthesis in stevia (Stevia rebaudiana Bertoni) leaves under nitrogen deficiency. Plant Cell Rep. 2021 Sep;40(9):1709-1722. doi: 10.1007/s00299-021-02733-1. Epub 2021 Jun 15. [PubMed:34129077 ]
Muenprasitivej N, Tao R, Nardone SJ, Cho S: The Effect of Steviol Glycosides on Sensory Properties and Acceptability of Ice Cream. Foods. 2022 Jun 14;11(12). pii: foods11121745. doi: 10.3390/foods11121745. [PubMed:35741943 ]
Shen T, Li J: Drinking Non-nutritive Sweetness Solution of Sodium Saccharin or Rebaudioside a for Guinea Pigs: Influence on Histologic Change and Expression of Sweet Taste Receptors in Testis and Epididymis. Front Nutr. 2021 Aug 5;8:720889. doi: 10.3389/fnut.2021.720889. eCollection 2021. [PubMed:34422887 ]
Richardson AM, Tyuftin AA, Kilcawley KN, Gallagher E, O'Sullivan MG, Kerry JP: The Application of Pureed Butter Beans and a Combination of Inulin and Rebaudioside A for the Replacement of Fat and Sucrose in Sponge Cake: Sensory and Physicochemical Analysis. Foods. 2021 Jan 26;10(2). pii: foods10020254. doi: 10.3390/foods10020254. [PubMed:33530603 ]
Liu Z, Ren K, Feng Y, Uong T, Krepich S, You H: Rapid and Economic Determination of 13 Steviol Glycosides in Market-Available Food, Dietary Supplements, and Ingredients: Single-Laboratory Validation of an HPLC Method. J Agric Food Chem. 2020 Sep 16;68(37):10142-10148. doi: 10.1021/acs.jafc.0c03453. Epub 2020 Aug 31. [PubMed:32790304 ]

Showing NP-Card for Rebaudioside N (NP0140704)

MOL for NP0140704 (Rebaudioside N)

3D MOL for NP0140704 (Rebaudioside N)

3D SDF for NP0140704 (Rebaudioside N)

3D-SDF for NP0140704 (Rebaudioside N)

PDB for NP0140704 (Rebaudioside N)

3D PDB for NP0140704 (Rebaudioside N)

SMILES for NP0140704 (Rebaudioside N)

INCHI for NP0140704 (Rebaudioside N)

Structure for NP0140704 (Rebaudioside N)

3D Structure for NP0140704 (Rebaudioside N)