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Showing NP-Card for 4-Isopropylbenzoic acid (NP0002838)

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Record Information
Version1.0
Created at2020-11-23 19:41:42 UTC
Updated at2021-08-19 23:59:27 UTC
NP-MRD IDNP0002838
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Isopropylbenzoic acid
Provided ByBMRBBMRB logo
Description4-Isopropylbenzoic acid, also known as cumic acid or cumate, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 4-Isopropylbenzoic acid exists in all living organisms, ranging from bacteria to humans. 4-Isopropylbenzoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 2000 (PMID: 11413487). Based on a literature review a significant number of articles have been published on 4-Isopropylbenzoic acid (PMID: 16902246) (PMID: 17374880) (PMID: 20044567) (PMID: 17984079).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002838 (4-Isopropylbenzoic acid)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.2401    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849   -0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    1.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    2.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -1.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    0.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -2.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496   -0.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    1.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    2.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -2.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -2.8099    0.0000 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  1
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  6
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D MOL for NP0002838 (4-Isopropylbenzoic acid)

NP0002838
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.7741   -0.4699    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    0.2969   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -0.2175   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.2905    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    1.4652    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.4818    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    0.3139    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.3116    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    1.3732    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -0.8814    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.8837    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -0.8772    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.7127    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    0.1259    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -1.4183    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    1.3497   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.0360   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.5825   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -0.6199   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    2.3974    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    2.4173    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.7027    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.7797    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -1.8069    0.0666 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for NP0002838 (4-Isopropylbenzoic acid)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.2401    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849   -0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    1.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    2.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -1.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    0.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -2.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496   -0.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    1.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    2.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -2.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -2.8099    0.0000 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  1
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  6
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
> <DATABASE_ID>
NP0002838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

> <INCHI_KEY>
CKMXAIVXVKGGFM-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.080032768687843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(propan-2-yl)benzoic acid

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.875837874666667

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2345883736751375

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
47.505

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropylbenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002838 (4-Isopropylbenzoic acid)

NP0002838
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.7741   -0.4699    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    0.2969   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -0.2175   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.2905    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    1.4652    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.4818    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    0.3139    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.3116    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    1.3732    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -0.8814    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.8837    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -0.8772    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.7127    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    0.1259    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -1.4183    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    1.3497   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.0360   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.5825   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -0.6199   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    2.3974    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    2.4173    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.7027    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.7797    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -1.8069    0.0666 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for NP0002838 (4-Isopropylbenzoic acid)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Perillyl aldehyde metabolite 4                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   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       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   10    6    2                                                  
CONECT    2    3    1                                                       
CONECT    3    2    4                                                       
CONECT    4    8    5    3                                                  
CONECT    5    6    4                                                       
CONECT    6    5    1                                                       
CONECT    7    8                                                            
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
CONECT   10    1   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for NP0002838 (4-Isopropylbenzoic acid)

COMPND    NP0002838
HETATM    1  C1  UNL     1      -2.774  -0.470   0.915  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.985   0.297  -0.102  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.214  -0.217  -1.518  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.536   0.291   0.152  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.161   1.465   0.345  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.525   1.482   0.586  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.225   0.314   0.639  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.668   0.312   0.893  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.300   1.373   1.068  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.374  -0.881   0.946  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.568  -0.884   0.452  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.215  -0.877   0.215  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.142  -0.713   1.808  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.642   0.126   1.268  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.209  -1.418   0.507  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.331   1.350  -0.100  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.465  -1.036  -1.683  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.046   0.582  -2.276  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.236  -0.620  -1.655  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.377   2.397   0.306  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.052   2.417   0.735  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.025  -1.703   1.433  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.156  -1.780   0.502  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.311  -1.807   0.067  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    5   12
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for NP0002838 (4-Isopropylbenzoic acid)

CC(C)C1=CC=C(C=C1)C(O)=O
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INCHI for NP0002838 (4-Isopropylbenzoic acid)

InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
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Synonyms
ValueSource
4-(1-Methylethyl)benzoic acidChEBI
4-Propan-2-ylbenzoic acidChEBI
Cumic acidChEBI
Cuminic acidChEBI
p-Isopropylbenzoic acidChEBI
4-(1-Methylethyl)benzoateGenerator
4-Propan-2-ylbenzoateGenerator
CumateGenerator
CuminateGenerator
p-IsopropylbenzoateGenerator
4-IsopropylbenzoateGenerator
4-(1-Methylethyl)-benzoic acidHMDB
4-(1-Methylethyl)benzoic acid, 9ciHMDB
4-(Propan-2-yl)benzoic acidHMDB
Benzoic acid, p-isopropyl- (8ci)HMDB
p-CumateHMDB
p-Cumic acidHMDB
p-Isopropyl-benzoic acidHMDB
4-Isopropylbenzoic acidChEBI
Chemical FormulaC10H12O2
Average Mass164.2040 Da
Monoisotopic Mass164.08373 Da
IUPAC Name4-(propan-2-yl)benzoic acid
Traditional Name4-isopropylbenzoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChI KeyCKMXAIVXVKGGFM-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, ethanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, ethanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, ethanol, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bridelia retusaKNApSAcK Database
Cuminum cyminumKNApSAcK Database
Ferula spp.KNApSAcK Database
Libocedrus yateensisKNApSAcK Database
Perilla frutescensKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility151 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.86ALOGPS
logP2.88ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.23ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.5 m³·mol⁻¹ChemAxon
Polarizability18.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035268
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013929
KNApSAcK IDC00036581
Chemspider ID10363
KEGG Compound IDC06578
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10820
PDB IDNot Available
ChEBI ID28122
Good Scents IDrw1204141
References
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. 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 ]