Np mrd loader

Showing NP-Card for sec-Butylbenzene (NP0002876)

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Record Information
Version1.0
Created at2020-11-23 19:42:35 UTC
Updated at2021-08-12 19:52:24 UTC
NP-MRD IDNP0002876
Secondary Accession NumbersNone
Natural Product Identification
Common Namesec-Butylbenzene
Provided ByBMRBBMRB logo
Description It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (S)-sec-butylbenzene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002876 (sec-Butylbenzene)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7510   -0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    1.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -0.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -1.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -2.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -2.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    2.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.8762    0.0000 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  1
  1 12  1  0
  1 13  1  0
  2 14  1  6
  2 15  1  0
  3 16  1  6
  4 17  1  6
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D MOL for NP0002876 (sec-Butylbenzene)

NP0002876
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.0630    0.6519    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.7797    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.1702   -0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1736   -1.6016   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    0.0018   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.4158   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    0.5584   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.2978    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -0.1137    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.2544    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    1.6080   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -0.1883   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.4442    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.8229    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    0.6036    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.0660   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -2.2107   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -2.0254    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -1.7042    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.6232   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.8809   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    0.4244    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -0.3279    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -0.5824    1.6980 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  6
  4 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for NP0002876 (sec-Butylbenzene)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7510   -0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    1.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -0.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -1.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -2.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -2.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    2.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.8762    0.0000 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  1
  1 12  1  0
  1 13  1  0
  2 14  1  6
  2 15  1  0
  3 16  1  6
  4 17  1  6
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
> <DATABASE_ID>
NP0002876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
ZJMWRROPUADPEA-VIFPVBQESA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.65996380064177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-butan-2-yl]benzene

> <JCHEM_LOGP>
3.6628236316666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.8498

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(S)-sec-butylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002876 (sec-Butylbenzene)

NP0002876
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.0630    0.6519    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.7797    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.1702   -0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1736   -1.6016   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    0.0018   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.4158   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    0.5584   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.2978    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -0.1137    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.2544    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    1.6080   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -0.1883   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.4442    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.8229    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    0.6036    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.0660   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -2.2107   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -2.0254    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -1.7042    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.6232   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.8809   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    0.4244    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -0.3279    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -0.5824    1.6980 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  6
  4 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for NP0002876 (sec-Butylbenzene)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    2    3   10                                                  
CONECT   10    7    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for NP0002876 (sec-Butylbenzene)

COMPND    NP0002876
HETATM    1  C1  UNL     1      -3.063   0.652   0.145  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.588   0.780   0.282  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.816  -0.170  -0.606  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.174  -1.602  -0.268  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.630   0.002  -0.303  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.546   0.416  -1.247  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.877   0.558  -0.911  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.356   0.298   0.369  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.441  -0.114   1.303  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.114  -0.254   0.964  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.520   1.608  -0.169  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.382  -0.188  -0.505  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.486   0.444   1.166  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.292   1.823   0.047  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.245   0.604   1.332  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.019   0.066  -1.671  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.071  -2.211  -1.213  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.436  -2.025   0.437  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.188  -1.704   0.157  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.181   0.623  -2.255  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.590   0.881  -1.647  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.415   0.424   0.586  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.760  -0.328   2.307  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.370  -0.582   1.698  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17   18   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   24
END
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SMILES for NP0002876 (sec-Butylbenzene)

CC[C@H](C)C1=CC=CC=C1
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INCHI for NP0002876 (sec-Butylbenzene)

InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1
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View in JSmol
Synonyms
ValueSource
(S)-(1-Methylpropyl)-benzeneChEBI
Chemical FormulaC10H14
Average Mass134.2220 Da
Monoisotopic Mass134.10955 Da
IUPAC Name[(2S)-butan-2-yl]benzene
Traditional Name(S)-sec-butylbenzene
CAS Registry NumberNot Available
SMILES
CC[C@H](C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1
InChI KeyZJMWRROPUADPEA-VIFPVBQESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, acetone, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, acetone, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, acetone, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.85 m³·mol⁻¹ChemAxon
Polarizability16.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9084874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10909617
PDB IDNot Available
ChEBI ID39014
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]