NP-MRD: Showing NP-Card for n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid (NP0286758)

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Record Information

Version

1.0

Created at

2022-09-09 15:29:09 UTC

Updated at

2022-09-09 15:29:09 UTC

NP-MRD ID

NP0286758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid

Description

Septacidin, also known as spicamycin or 2'-epi-septacidin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid is found in Streptomyces alanosinicus. Septacidin is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514182D          

 44 46  0  0  0  0            999 V2000
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

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    7.2621    2.0905    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    1.9224    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231514182D          

 44 46  0  0  0  0            999 V2000
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   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446   -9.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7091  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886  -10.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 30 38  2  0  0  0  0
 34 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(NC2=C3N=CNC3=NC=N2)OC1C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)

> <INCHI_KEY>
YBZRLMLGUBIIDN-UHFFFAOYSA-N

> <FORMULA>
C30H51N7O7

> <MOLECULAR_WEIGHT>
621.78

> <EXACT_MASS>
621.38499701

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.67221207688402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]carbamoyl}methyl)-14-methylpentadecanamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.6554547499999974

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.442432604091994

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.745867896373701

> <JCHEM_PKA_STRONGEST_BASIC>
4.892428373406653

> <JCHEM_POLAR_SURFACE_AREA>
214.84

> <JCHEM_REFRACTIVITY>
164.00959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9H-purin-6-ylamino)oxan-3-yl]carbamoyl}methyl)-14-methylpentadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003 -22.330   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      13.337 -24.640   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.004 -26.180   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      17.338 -23.870   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670 -22.330   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      17.338 -17.710   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      18.672 -15.400   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      21.339 -15.400   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      22.483 -17.970   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      21.857 -19.377   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      20.325 -19.216   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.672 -20.020   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -22.330   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.005 -23.870   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      22.673 -22.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   30   34                                                  
CONECT   39   28   40                                                       
CONECT   40   39   23   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
Spicamycin	MeSH
2'-Epi-septacidin	MeSH
LIA-0101 b	MeSH
N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidate	Generator

Chemical Formula

C₃₀H₅₁N₇O₇

Average Mass

621.7800 Da

Monoisotopic Mass

621.38500 Da

IUPAC Name

N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]carbamoyl}methyl)-14-methylpentadecanamide

Traditional Name

N-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9H-purin-6-ylamino)oxan-3-yl]carbamoyl}methyl)-14-methylpentadecanamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(NC2=C3N=CNC3=NC=N2)OC1C(O)CO

InChI Identifier

InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)

InChI Key

YBZRLMLGUBIIDN-UHFFFAOYSA-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

Species Name	Source	Reference
Streptomyces alanosinicus	LOTUS Database	35616633

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
Steroid
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.52	ALOGPS
logP	1.66	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.84 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	164.01 m³·mol⁻¹	ChemAxon
Polarizability	69.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

KEGG Compound ID

C15751

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

494023

PDB ID

Not Available

ChEBI ID

80079

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid (NP0286758)

MOL for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)

3D MOL for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)

3D SDF for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)

3D-SDF for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)

PDB for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)

3D PDB for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)

SMILES for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)

INCHI for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)

Structure for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)

3D Structure for NP0286758 (n-({[2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(9h-purin-6-ylamino)oxan-3-yl]-c-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid)