NP-MRD: Showing NP-Card for Aurochrome (NP0048623)

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Record Information

Version

2.0

Created at

2022-03-17 20:59:25 UTC

Updated at

2022-03-17 20:59:25 UTC

NP-MRD ID

NP0048623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aurochrome

Description

Aurochrome, also known as duraset or tomaset, belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units. Aurochrome is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Aurochrome has been detected, but not quantified in, several different foods, such as pepper (c. Frutescens), red bell peppers, green bell peppers, pepper (c. Annuum), and yellow bell peppers. Aurochrome is found in Aplysia punctata and Sorbus aucuparia. This could make aurochrome a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309232D          

 42 45  0  0  0  0            999 V2000
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7727    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    2.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 29  1  1  0  0  0  0
 29 17  2  0  0  0  0
 29 19  1  0  0  0  0
 30  2  1  0  0  0  0
 30 18  2  0  0  0  0
 30 20  1  0  0  0  0
 31  3  1  0  0  0  0
 31 21  2  0  0  0  0
 32  4  1  0  0  0  0
 32 22  2  0  0  0  0
 33 27  1  0  0  0  0
 33 31  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 23  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 36  1  0  0  0  0
 39  9  1  0  0  0  0
 39 25  1  0  0  0  0
 39 35  1  0  0  0  0
 40 10  1  0  0  0  0
 40 26  1  0  0  0  0
 40 36  1  0  0  0  0
 41 33  1  0  0  0  0
 41 39  1  0  0  0  0
 42 34  1  0  0  0  0
 42 40  1  0  0  0  0
M  END


  Mrv0541 05061309232D          

 42 45  0  0  0  0            999 V2000
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7727    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    2.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 29  1  1  0  0  0  0
 29 17  2  0  0  0  0
 29 19  1  0  0  0  0
 30  2  1  0  0  0  0
 30 18  2  0  0  0  0
 30 20  1  0  0  0  0
 31  3  1  0  0  0  0
 31 21  2  0  0  0  0
 32  4  1  0  0  0  0
 32 22  2  0  0  0  0
 33 27  1  0  0  0  0
 33 31  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 23  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 36  1  0  0  0  0
 39  9  1  0  0  0  0
 39 25  1  0  0  0  0
 39 35  1  0  0  0  0
 40 10  1  0  0  0  0
 40 26  1  0  0  0  0
 40 36  1  0  0  0  0
 41 33  1  0  0  0  0
 41 39  1  0  0  0  0
 42 34  1  0  0  0  0
 42 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11-,19-13-,20-14+,29-17+,30-18+,31-21-,32-22-

> <INCHI_KEY>
JLFOTJPFBATTLK-KBGQBOCOSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
69.21275061505948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran

> <ALOGPS_LOGP>
9.57

> <JCHEM_LOGP>
9.634333003333332

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.971711093912425

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
188.82479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.920   8.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220   8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.540   8.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.242   2.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.252   4.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.914   5.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.934   5.562   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.652   2.446   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.840   8.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.300   8.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.460   5.510   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.320   5.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.392   0.763   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.610   6.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.530   6.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.920   5.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.220   5.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.230   6.844   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.726   1.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.058   1.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.072   5.349   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.150   6.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.990   6.844   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.770   6.844   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.540   5.510   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.392   3.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.726   3.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.058   3.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.914   4.103   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   37                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   17                                                       
CONECT   12   11   18                                                       
CONECT   13   19   21                                                       
CONECT   14   20   22                                                       
CONECT   15   23   25                                                       
CONECT   16   24   26                                                       
CONECT   17   11   29                                                       
CONECT   18   12   30                                                       
CONECT   19   13   29                                                       
CONECT   20   14   30                                                       
CONECT   21   13   31                                                       
CONECT   22   14   32                                                       
CONECT   23   15   37                                                       
CONECT   24   16   38                                                       
CONECT   25   15   39                                                       
CONECT   26   16   40                                                       
CONECT   27   33   35                                                       
CONECT   28   34   36                                                       
CONECT   29    1   17   19                                                  
CONECT   30    2   18   20                                                  
CONECT   31    3   21   33                                                  
CONECT   32    4   22   34                                                  
CONECT   33   27   31   41                                                  
CONECT   34   28   32   42                                                  
CONECT   35   27   37   39                                                  
CONECT   36   28   38   40                                                  
CONECT   37    5    6   23   35                                             
CONECT   38    7    8   24   36                                             
CONECT   39    9   25   35   41                                             
CONECT   40   10   26   36   42                                             
CONECT   41   33   39                                                       
CONECT   42   34   40                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
(3-Methylphthalanilic acid	HMDB
2-(((3-Methylphenyl)amino)carbonyl)-benzoic acid	HMDB
2-(((3-Methylphenyl)amino)carbonyl)benzoic acid	HMDB
2-[[(3-Methylphenyl)amino]carbonyl]-benzoic acid	HMDB
3'-Methyl-phthalanilic acid	HMDB
3'-Methylphthalanilic acid	HMDB
5,8:5',8'-Diepoxy-5,5',8,8'-tetrahydro-b,b-carotene	HMDB
Duraset	HMDB
Duraset 20W	HMDB
N-(Meta-tolyl)phthalamic acid	HMDB
N-m-t	HMDB
N-m-Tolylphthalamic acid	HMDB
N-m-Tolylphthalaminic acid	HMDB
N-Meta-tolylphthalamic acid	HMDB
N-Metatolyl phthalamic acid	HMDB
Phthalamate	HMDB
Tomaset	HMDB
Tomaset)	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Mass

568.8714 Da

Monoisotopic Mass

568.42803 Da

IUPAC Name

2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran

Traditional Name

2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran

CAS Registry Number

6821-09-6

SMILES

C\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1

InChI Identifier

InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11-,19-13-,20-14+,29-17+,30-18+,31-21-,32-22-

InChI Key

JLFOTJPFBATTLK-KBGQBOCOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplysia punctata	LOTUS Database	35616633
Capsicum annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Capsicum annuum var. annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sorbus aucuparia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Tetraterpenoids

Alternative Parents

Substituents

Tetraterpenoid
Benzofuran
Dihydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	9.57	ALOGPS
logP	9.63	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	188.82 m³·mol⁻¹	ChemAxon
Polarizability	69.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0036877

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015835

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752075

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aurochrome (NP0048623)

MOL for NP0048623 (Aurochrome)

3D MOL for NP0048623 (Aurochrome)

3D SDF for NP0048623 (Aurochrome)

3D-SDF for NP0048623 (Aurochrome)

PDB for NP0048623 (Aurochrome)

3D PDB for NP0048623 (Aurochrome)

SMILES for NP0048623 (Aurochrome)

INCHI for NP0048623 (Aurochrome)

Structure for NP0048623 (Aurochrome)

3D Structure for NP0048623 (Aurochrome)