NP-MRD: Showing NP-Card for Songoroside A (NP0141198)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 22:17:12 UTC

Updated at

2022-06-29 22:17:12 UTC

NP-MRD ID

NP0141198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Songoroside A

Description

Songoroside A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. It was first documented in 2022 (PMID: 35865202). Based on a literature review a significant number of articles have been published on Songoroside A (PMID: 35839256) (PMID: 35836954) (PMID: 35788232) (PMID: 35785881).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200172D          

 42 47  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    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
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  6  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
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  6  0  0  0
 10 30  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  5 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  6  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
   -6.2873   -1.6051   -2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122   -0.5256   -1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412    0.6167   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839   -0.9999   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -0.0543    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574   -0.1138    0.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1079   -1.0488    2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297   -2.0868    2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196   -0.7585    3.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    1.2449    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    1.6938    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.7229    0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0262    1.2328   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.6272    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -1.7305    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.7866    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -0.4036    0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1908   -0.3120    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4046   -0.3998    2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -1.3321    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.7902   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    0.2338   -0.7828 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6384   -0.4805   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.4838   -0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1582   -1.8181   -0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -1.8027   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590   -1.4661   -1.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2315   -0.5400   -1.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222   -0.9582    0.2251 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1148   -1.9975    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933   -0.0792    0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3682    1.2314    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    1.3143    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.4527    1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    2.6086   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    1.0798    0.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8580    2.1604    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    1.9134    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.5650    1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5699   -0.0536    2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605   -0.7485   -0.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8947   -0.0820   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856   -2.1107   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545   -2.3093   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2434   -1.1091   -3.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2017    0.5508   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    0.7126   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7675    1.5911   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111   -2.0583   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0825   -0.8964   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2865   -0.2251    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624    0.9737    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282   -1.4848    3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    1.9740    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    1.3075    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    2.1331    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    2.6083    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    1.8150   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    1.9706   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    0.4123   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.7075   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -2.3960    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -2.3532   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.0919   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.5578    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.7574    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -1.2114    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -1.5889    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -2.2824   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767   -0.4164   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -1.6317   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    0.6239   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    0.1011   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -1.0111   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -2.8115   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850   -2.3959   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -0.5053   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848   -0.3397    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -1.8796    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022   -0.0959    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    1.3376   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    2.1756    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.8111    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.5098    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    3.4922   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    2.6052   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    2.5575   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    1.0915   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    2.4283    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011    3.1017    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    2.1979    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    2.7106    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.3027    3.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -1.1376    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    0.2939    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -1.8086   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    1.0077   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -0.3249   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 22 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 14 41  1  0
 41 42  1  0
  6  7  1  1
  7  9  1  0
  7  8  2  0
 42  2  1  0
 41  6  1  0
 39 12  1  0
 39 17  1  0
 36 18  1  0
 31 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  6
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  6
 24 73  1  6
 26 74  1  0
 26 75  1  0
 27 76  1  1
 28 77  1  0
 29 78  1  1
 30 79  1  0
 31 80  1  1
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  6
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  6
 42 97  1  0
 42 98  1  0
  9 53  1  0
M  END


  Mrv1652306302200172D          

 42 47  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    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
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  6  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
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  6  0  0  0
 10 30  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  5 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22+,23-,24+,25-,26-,27+,28-,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
HZLWUYJLOIAQFC-SMRQUVCNSA-N

> <FORMULA>
C35H56O7

> <MOLECULAR_WEIGHT>
588.826

> <EXACT_MASS>
588.402604143

$$$$

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       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7   31   32                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   30                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16   29                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23   26                                             
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24   25                                             
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   15                                                            
CONECT   30   10                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₇

Average Mass

588.8260 Da

Monoisotopic Mass

588.40260 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Identifier

InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22+,23-,24+,25-,26-,27+,28-,32-,33+,34+,35-/m0/s1

InChI Key

HZLWUYJLOIAQFC-SMRQUVCNSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
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

23339668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13878128

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Y, Xu J, Yang H, Xu J: Nonadiabatic dynamics studies of the H((2)S) + RbH(X(1)Sigma(+)) reaction: based on new diabatic potential energy surfaces. RSC Adv. 2022 Jul 7;12(31):19751-19762. doi: 10.1039/d2ra03028d. eCollection 2022 Jul 6. [PubMed:35865202 ]
Cousergue C, Saloux E, Reboursiere E, Rocamora A, Milliez P, Normand H, Hodzic A: Age impacts left atrial functional remodeling in athletes. PLoS One. 2022 Jul 15;17(7):e0271628. doi: 10.1371/journal.pone.0271628. eCollection 2022. [PubMed:35839256 ]
Liu M, Liu J, Wang W, Liu G, Jin X, Lei B: Longitudinal Photoreceptor Phenotype Observation and Therapeutic Evaluation of a Carbonic Anhydrase Inhibitor in a X-Linked Retinoschisis Mouse Model. Front Med (Lausanne). 2022 Jun 28;9:886947. doi: 10.3389/fmed.2022.886947. eCollection 2022. [PubMed:35836954 ]
Chen X, Zheng SW, Wang XP, Wang HY: Ultrafast dynamics of spin relaxation in monolayer WSe2 and the WSe2/graphene heterojunction. Phys Chem Chem Phys. 2022 Jul 13;24(27):16538-16544. doi: 10.1039/d2cp02105f. [PubMed:35788232 ]
Zorlu D, Boduroglu Y, Erturk A: Echocardiographic evaluation from a different perspective in asthmatic patients. Tuberk Toraks. 2022 Jun;70(2):166-178. doi: 10.5578/tt.20229807. [PubMed:35785881 ]

Showing NP-Card for Songoroside A (NP0141198)

MOL for NP0141198 (Songoroside A)

3D MOL for NP0141198 (Songoroside A)

3D SDF for NP0141198 (Songoroside A)

3D-SDF for NP0141198 (Songoroside A)

PDB for NP0141198 (Songoroside A)

3D PDB for NP0141198 (Songoroside A)

SMILES for NP0141198 (Songoroside A)

INCHI for NP0141198 (Songoroside A)

Structure for NP0141198 (Songoroside A)

3D Structure for NP0141198 (Songoroside A)