NP-MRD: Showing NP-Card for Curtisian S (NP0008484)

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Record Information

Version

2.0

Created at

2020-12-09 06:03:46 UTC

Updated at

2021-07-15 17:00:33 UTC

NP-MRD ID

NP0008484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Curtisian S

Provided By

NPAtlas

Description

Curtisian S belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. Curtisian S is found in Paxillus and Paxillus curtisii. Based on a literature review very few articles have been published on Curtisian S.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106103D          

 67 70  0  0  0  0            999 V2000
   -5.1261    3.0392   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    1.8181   -1.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5724    0.5928   -1.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1203    0.3447   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    1.1120   -1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.7078   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.9432   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -1.6113   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -2.0572   -2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -1.8390   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -2.5419   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -3.8556   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -4.5358   -2.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -3.9136   -3.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4006    0.4501    1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6443   -0.4800    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  6  1  0  0  0  0
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  9 47  1  0  0  0  0
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 39 67  1  0  0  0  0
M  END

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106103D          

 67 70  0  0  0  0            999 V2000
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  4  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(OC(=O)C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C(C(O[H])=C1OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O8/c1-2-6-24(34)38-30-26(20-10-14-22(32)15-11-20)29(37)31(27(28(30)36)21-12-16-23(33)17-13-21)39-25(35)18-9-19-7-4-3-5-8-19/h3-5,7-8,10-17,32-33,36-37H,2,6,9,18H2,1H3

> <INCHI_KEY>
SVLSQEIMBRIJPA-UHFFFAOYSA-N

> <FORMULA>
C31H28O8

> <MOLECULAR_WEIGHT>
528.557

> <EXACT_MASS>
528.178417862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.842566047702775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4',6-trihydroxy-4-(4-hydroxyphenyl)-5-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-2-yl butanoate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
7.9919701986666665

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.680342791632507

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.129422479514714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.436860114591469

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
145.06959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4',6-trihydroxy-4-(4-hydroxyphenyl)-5-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-2-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.126   3.039  -1.284  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.773   1.818  -1.884  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.572   0.593  -1.028  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.120   0.345  -0.895  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.314   1.112  -1.460  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.596  -0.708  -0.166  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.234  -0.943  -0.036  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.518  -1.611  -1.026  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.164  -2.057  -2.175  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.164  -1.839  -0.881  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.610  -2.542  -1.895  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.000  -3.856  -1.758  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.718  -4.536  -2.702  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.091  -3.914  -3.865  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.812  -4.542  -4.846  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.714  -2.571  -4.050  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.994  -1.925  -3.078  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.434  -1.373   0.290  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.780  -1.614   0.410  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.766  -0.744   0.770  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.401   0.450   1.032  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.154  -1.202   0.842  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.150  -0.317   1.467  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.350   1.018   0.875  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.232   1.110  -0.206  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.499   2.324  -0.779  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.910   3.478  -0.309  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.046   3.379   0.752  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.767   2.164   1.340  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.286  -0.706   1.274  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.324  -0.251   2.422  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.644  -0.480   1.121  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.412   0.230   2.137  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.774   1.550   1.930  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.490   2.271   2.860  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.873   1.678   4.051  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.589   2.344   5.019  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.520   0.357   4.277  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.812  -0.328   3.337  0.00  0.00           C+0
HETATM   40  H   UNK     0      -5.751   3.945  -1.427  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.786   2.896  -0.237  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.190   3.250  -1.877  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.849   2.070  -2.006  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.387   1.666  -2.925  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.044  -0.278  -1.501  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.005   0.805  -0.012  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.151  -1.871  -2.252  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.724  -4.375  -0.852  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.029  -5.582  -2.586  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.119  -5.492  -4.795  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.024  -2.118  -4.981  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.718  -0.894  -3.248  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.162  -2.215   1.349  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.480  -1.384  -0.225  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.876  -0.162   2.543  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.145  -0.849   1.474  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.725   0.227  -0.615  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.184   2.433  -1.623  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.144   4.414  -0.789  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.584   4.292   1.123  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.101   2.103   2.183  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.199   0.230   3.137  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.470   2.022   0.985  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.777   3.294   2.701  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.844   1.867   5.873  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.817  -0.124   5.221  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.514  -1.369   3.480  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   45   46                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   47                                                       
CONECT   10    8   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   50                                                       
CONECT   16   14   17   51                                                  
CONECT   17   16   11   52                                                  
CONECT   18   10   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   53   54                                             
CONECT   23   22   24   55   56                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27   58                                                  
CONECT   27   26   28   59                                                  
CONECT   28   27   29   60                                                  
CONECT   29   28   24   61                                                  
CONECT   30   18   31   32                                                  
CONECT   31   30   62                                                       
CONECT   32   30   33    7                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   63                                                  
CONECT   35   34   36   64                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   65                                                       
CONECT   38   36   39   66                                                  
CONECT   39   38   33   67                                                  
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    9                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   31                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
   -5.1261    3.0392   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    1.8181   -1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724    0.5928   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.3447   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    1.1120   -1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1643   -1.8390   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -2.5419   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -3.8556   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -4.5358   -2.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -3.9136   -3.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9940   -1.9245   -3.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.3729    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -1.6138    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4006    0.4501    1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -1.2021    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497   -0.3174    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    1.0185    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    1.1096   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994    2.3239   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    3.4782   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    3.3793    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    2.1639    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3235   -0.2511    2.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7736    1.5499    1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    2.2707    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    1.6775    4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    2.3437    5.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8120   -0.3278    3.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7510    3.9452   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7239   -4.3751   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1444    4.4138   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    4.2920    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012    2.1031    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    0.2299    3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    2.0217    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.2940    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    1.8665    5.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -0.1241    5.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.3685    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 38 39  2  0
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 17 11  1  0
 29 24  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  9 47  1  0
 12 48  1  0
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 31 62  1  0
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 35 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,4',6-Trihydroxy-4-(4-hydroxyphenyl)-5-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-2-yl butanoic acid	Generator

Chemical Formula

C₃₁H₂₈O₈

Average Mass

528.5570 Da

Monoisotopic Mass

528.17842 Da

IUPAC Name

3,4',6-trihydroxy-4-(4-hydroxyphenyl)-5-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-2-yl butanoate

Traditional Name

3,4',6-trihydroxy-4-(4-hydroxyphenyl)-5-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-2-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1=C(C(O)=C(OC(=O)CCC2=CC=CC=C2)C(=C1O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C31H28O8/c1-2-6-24(34)38-30-26(20-10-14-22(32)15-11-20)29(37)31(27(28(30)36)21-12-16-23(33)17-13-21)39-25(35)18-9-19-7-4-3-5-8-19/h3-5,7-8,10-17,32-33,36-37H,2,6,9,18H2,1H3

InChI Key

SVLSQEIMBRIJPA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Paxillus	NPAtlas	19450986
Paxillus curtisii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Biphenyl
Phenol ester
Phenoxy compound
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.42	ALOGPS
logP	7.99	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-4.4	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	11	ChemAxon
Refractivity	145.07 m³·mol⁻¹	ChemAxon
Polarizability	55.84 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA016860

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24626049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45269193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Curtisian S (NP0008484)

MOL for NP0008484 (Curtisian S)

3D MOL for NP0008484 (Curtisian S)

3D SDF for NP0008484 (Curtisian S)

3D-SDF for NP0008484 (Curtisian S)

PDB for NP0008484 (Curtisian S)

3D PDB for NP0008484 (Curtisian S)

SMILES for NP0008484 (Curtisian S)

INCHI for NP0008484 (Curtisian S)

Structure for NP0008484 (Curtisian S)

3D Structure for NP0008484 (Curtisian S)