NP-MRD: Showing NP-Card for ramosine (NP0030640)

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Record Information

Version

2.0

Created at

2021-06-19 21:56:32 UTC

Updated at

2021-06-29 23:58:45 UTC

NP-MRD ID

NP0030640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ramosine

Provided By

JEOL Database JEOL Logo

Description

ramosine is found in Amberboa ramosa. ramosine was first documented in 2004 (Khan, S. B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123563D          

 53 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
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  Mrv1652306192123563D          

 53 55  0  0  0  0            999 V2000
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   -5.0316    1.3185    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    1.4457    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -0.4536    4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -1.8049    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    0.7985    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.0417    3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -1.9263    4.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -2.1829    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -3.0056    3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -2.1333    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0  0  0  0
 12 13  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 21 22  1  0  0  0  0
 27 25  1  0  0  0  0
 13 14  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 20  1  0  0  0  0
  8  7  1  0  0  0  0
 27 21  1  0  0  0  0
 10 11  2  3  0  0  0
  9  8  1  0  0  0  0
 23 24  2  0  0  0  0
 20 12  1  0  0  0  0
 25 26  1  0  0  0  0
  7  5  1  0  0  0  0
 12 38  1  6  0  0  0
  5  2  1  0  0  0  0
 10 12  1  0  0  0  0
  2  3  1  0  0  0  0
 20 47  1  1  0  0  0
  3  4  1  0  0  0  0
 10  9  1  0  0  0  0
  5  6  2  0  0  0  0
 16 17  1  6  0  0  0
  2  1  2  3  0  0  0
  8 27  1  0  0  0  0
 18 19  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  8 33  1  1  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  6  0  0  0
 27 53  1  6  0  0  0
 21 48  1  6  0  0  0
 17 43  1  0  0  0  0
 25 49  1  6  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 15 42  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@]([H])(O[H])[C@](O[H])(C([H])([H])O[H])[C@]2([H])[C@@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O8/c1-8-4-12(26-17(23)9(2)6-20)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-21/h10-16,20-22,25H,1-2,4-7H2,3H3/t10-,11-,12-,13-,14+,15-,16-,19+/m0/s1

> <INCHI_KEY>
JSTXDUPGNXVYPZ-DPJSVSISSA-N

> <FORMULA>
C19H26O8

> <MOLECULAR_WEIGHT>
382.409

> <EXACT_MASS>
382.162767797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76489808962353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-8,9-dihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.9918021943333339

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.389937609414257

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.752318028389126

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8441154457722266

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
92.45769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-8,9-dihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-octahydro-3H-azuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    3.6020   -3.6630   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -2.4053   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -2.0063   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193   -3.1319   -1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -1.2531   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -0.1081   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -1.6371    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.6003    0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1031   -0.3273   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -1.3187   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -2.4208   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -1.0079   -0.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0466    0.2146   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    1.0439    0.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7425    2.1029    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    0.0552    1.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9126   -0.8123    1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.7529    2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188   -0.2401    3.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -0.8196    1.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2825   -0.2625    1.9946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5703   -0.3766    3.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.7251    4.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.8474    5.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.8903    3.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5806   -2.0679    3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.0672    1.8235 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6402   -3.9151    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -4.4884   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -1.2949   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -1.5449   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -2.7931   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.3244    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.3272   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    0.6856   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -2.6403   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -3.1383   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -1.8635   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -0.1459   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.8021   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    1.4802   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.7351   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   -1.1708    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    1.3185    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    1.4457    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -0.4536    4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -1.8049    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    0.7985    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.0417    3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -1.9263    4.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -2.1829    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -3.0056    3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -2.1333    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 12 13  1  0
 22 23  1  0
 23 25  1  0
 21 22  1  0
 27 25  1  0
 13 14  1  0
 16 18  1  0
 14 16  1  0
 14 15  1  0
 16 20  1  0
  8  7  1  0
 27 21  1  0
 10 11  2  3
  9  8  1  0
 23 24  2  0
 20 12  1  0
 25 26  1  0
  7  5  1  0
 12 38  1  6
  5  2  1  0
 10 12  1  0
  2  3  1  0
 20 47  1  1
  3  4  1  0
 10  9  1  0
  5  6  2  0
 16 17  1  6
  2  1  2  3
  8 27  1  0
 18 19  1  0
  9 34  1  0
  9 35  1  0
  8 33  1  1
 13 39  1  0
 13 40  1  0
 14 41  1  6
 27 53  1  6
 21 48  1  6
 17 43  1  0
 25 49  1  6
 18 44  1  0
 18 45  1  0
 15 42  1  0
 11 36  1  0
 11 37  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  1 28  1  0
  1 29  1  0
 19 46  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.602  -3.663  -0.036  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.948  -2.405  -0.367  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.264  -2.006  -0.974  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.119  -3.132  -1.155  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.026  -1.253  -0.160  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.309  -0.108  -0.483  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.862  -1.637   0.421  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.881  -0.600   0.652  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.103  -0.327  -0.644  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.010  -1.319  -0.888  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.797  -2.421  -1.627  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.372  -1.008  -0.307  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.047   0.215  -0.974  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.642   1.044   0.162  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.743   2.103   0.482  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.791   0.055   1.328  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.913  -0.812   1.041  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.097   0.753   2.658  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.319  -0.240   3.664  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.505  -0.820   1.233  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.283  -0.263   1.995  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.570  -0.377   3.405  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.456  -0.725   4.106  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.438  -0.847   5.318  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.706  -0.890   3.172  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.581  -2.068   3.573  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.003  -1.067   1.823  0.00  0.00           C+0
HETATM   28  H   UNK     0       2.640  -3.915   0.398  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.290  -4.488  -0.197  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.782  -1.295  -0.322  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.107  -1.545  -1.954  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.944  -2.793  -1.544  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.399   0.324   0.940  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.785  -0.327  -1.504  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.314   0.686  -0.603  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.178  -2.640  -2.054  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.588  -3.138  -1.828  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.023  -1.863  -0.549  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.850  -0.146  -1.628  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.365   0.802  -1.597  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.603   1.480  -0.133  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.774   2.735  -0.260  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.186  -1.171   1.912  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.032   1.319   2.574  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.317   1.446   2.987  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.437  -0.454   4.033  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.732  -1.805   1.668  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.116   0.799   1.785  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.283   0.042   3.206  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.980  -1.926   4.583  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.431  -2.183   2.895  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.014  -3.006   3.578  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.242  -2.133   1.707  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    5    3    1                                                  
CONECT    3    2    4   30   31                                             
CONECT    4    3   32                                                       
CONECT    5    7    2    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   27   33                                             
CONECT    9    8   10   34   35                                             
CONECT   10   11   12    9                                                  
CONECT   11   10   36   37                                                  
CONECT   12   13   20   38   10                                             
CONECT   13   12   14   39   40                                             
CONECT   14   13   16   15   41                                             
CONECT   15   14   42                                                       
CONECT   16   18   14   20   17                                             
CONECT   17   16   43                                                       
CONECT   18   16   19   44   45                                             
CONECT   19   18   46                                                       
CONECT   20   21   16   12   47                                             
CONECT   21   20   22   27   48                                             
CONECT   22   23   21                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   27   26   49                                             
CONECT   26   25   50   51   52                                             
CONECT   27   25   21    8   53                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
    3.6020   -3.6630   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0
 19 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₈

Average Mass

382.4090 Da

Monoisotopic Mass

382.16277 Da

IUPAC Name

(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-8,9-dihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate

Traditional Name

(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-8,9-dihydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-octahydro-3H-azuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@]([H])(O[H])[C@](O[H])(C([H])([H])O[H])[C@]2([H])[C@@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C19H26O8/c1-8-4-12(26-17(23)9(2)6-20)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-21/h10-16,20-22,25H,1-2,4-7H2,3H3/t10-,11-,12-,13-,14+,15-,16-,19+/m0/s1

InChI Key

JSTXDUPGNXVYPZ-DPJSVSISSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amberboa ramosa	JEOL database	Khan, S. B., et al, Magn. Reson. Chem. 42,1063 (2004)

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
logP	-0.43	ALOGPS
logP	-0.99	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.46 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Khan, S. B., et al. (2004). Khan, S. B., et al, Magn. Reson. Chem. 42,1063 (2004). Mag. Reson. Chem..

Showing NP-Card for ramosine (NP0030640)

MOL for NP0030640 (ramosine)

3D MOL for NP0030640 (ramosine)

3D SDF for NP0030640 (ramosine)

3D-SDF for NP0030640 (ramosine)

PDB for NP0030640 (ramosine)

3D PDB for NP0030640 (ramosine)

SMILES for NP0030640 (ramosine)

INCHI for NP0030640 (ramosine)

Structure for NP0030640 (ramosine)

3D Structure for NP0030640 (ramosine)