NP-MRD: Showing NP-Card for Oleoresin (NP0046799)

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Record Information

Version

1.0

Created at

2022-03-17 20:29:44 UTC

Updated at

2022-03-17 20:29:44 UTC

NP-MRD ID

NP0046799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oleoresin

Description

Oleoresin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Oleoresin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221242D          

194197  0  0  0  0            999 V2000
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M  END


  Mrv0541 02241221242D          

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M  END
> <DATABASE_ID>
NP0046799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1.CC(C)=CCC\C(C)=C\C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/3C41H56O2.C40H56O3.C18H27NO3/c2*1-30(18-13-20-32(3)23-25-37-35(6)28-36(42)29-41(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39-34(5)22-15-27-40(39,7)8;1-31(2)16-13-23-36(7)28-38(42)26-24-34(5)21-14-19-32(3)17-11-12-18-33(4)20-15-22-35(6)25-27-40-37(8)29-39(43)30-41(40,9)10;1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9;1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3;11-14,16-26,36,39,42H,15,27-29H2,1-10H3;11-12,14-22,24-28,39,43H,13,23,29-30H2,1-10H3;11-24,34-35,41-42H,25-28H2,1-10H3;6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b2*12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+;12-11+,19-14+,20-15+,26-24+,27-25+,32-17+,33-18+,34-21+,35-22+,36-28+;12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+;8-6+

> <INCHI_KEY>
CQNWNTTUNLMXGL-DDDFTYIZSA-N

> <FORMULA>
C181H251NO12

> <MOLECULAR_WEIGHT>
2632.9291

> <EXACT_MASS>
2630.906132501

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
74.73731097405086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one

> <JCHEM_LOGP>
9.874393023

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0894547692185146

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
198.55220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one; capsaicin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.413   5.872   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.746   6.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.746   8.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.080   8.952   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.414   8.182   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.414   6.642   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.080   5.872   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.357  10.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.803  10.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.413   8.952   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.413  10.492   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.079   8.182   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.079   6.642   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.745   5.872   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.745   4.332   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.412   3.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.412   2.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.078   1.252   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.078  -0.288   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.744  -1.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.744  -2.598   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.589  -3.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.923  -2.598   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.923  -1.058   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.257  -3.368   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.257  -4.908   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.590  -5.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.924  -4.908   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.924  -3.368   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.258  -5.678   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.258  -7.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.591  -7.988   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.591  -9.528   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.925 -10.298   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.259  -9.528   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.259  -7.988   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.925  -7.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.648  -5.858   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.202  -5.858   0.000  0.00  0.00           C+0
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HETATM   41  C   UNK     0      -7.258 -10.298   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.744   2.022   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.412   6.642   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.600  -5.525   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.934  -4.755   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.934  -3.215   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      42.267  -2.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.601  -3.215   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.601  -4.755   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.267  -5.525   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      44.935  -5.525   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      41.544  -1.085   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      42.990  -1.085   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.600  -2.445   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.266  -3.215   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      36.933  -2.445   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.599  -3.215   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.265  -2.445   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.932  -3.215   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.598  -2.445   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      30.264  -3.215   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.931  -2.445   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      27.597  -3.215   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      26.263  -2.445   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.263  -0.905   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      27.597  -0.135   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      24.930  -0.135   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.596  -0.905   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      22.262  -0.135   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.262   1.405   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      23.596   2.175   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.929   2.175   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      19.595   1.405   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      18.261   2.175   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      16.927   1.405   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      18.261   3.715   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      19.595   4.485   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      20.929   3.715   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      19.595   6.025   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      18.261   6.795   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      18.261   8.335   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.927   9.105   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      16.927  10.645   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      15.594   8.335   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      31.598  -0.905   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      36.933  -0.905   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      10.149 -25.698   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      11.483 -24.928   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      11.483 -23.388   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      12.817 -22.618   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      14.150 -23.388   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      14.150 -24.928   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      12.817 -25.698   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      15.484 -25.698   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      12.094 -21.258   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      13.540 -21.258   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      10.149 -22.618   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       8.816 -23.388   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       7.482 -22.618   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       6.148 -23.388   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       4.815 -22.618   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       3.481 -23.388   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       2.147 -22.618   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       0.814 -23.388   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -0.520 -22.618   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -1.854 -23.388   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -3.187 -22.618   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -3.187 -21.078   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -1.854 -20.308   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -4.521 -20.308   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      -5.855 -21.078   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      -7.188 -20.308   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      -7.188 -18.768   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -5.855 -17.998   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -8.522 -17.998   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      -9.856 -18.768   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0     -11.189 -17.998   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0     -12.523 -18.768   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0     -11.189 -16.458   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0     -12.523 -15.688   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0     -12.523 -14.148   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0     -11.189 -13.378   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      -9.856 -14.148   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      -9.856 -15.688   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      -8.317 -15.741   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      -9.040 -16.994   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0     -13.857 -16.458   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0       2.147 -21.078   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0       7.482 -21.078   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      23.409 -23.567   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      22.933 -25.032   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      23.963 -26.176   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      23.487 -27.641   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0      21.981 -27.961   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0      20.951 -26.816   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0      21.426 -25.352   0.000  0.00  0.00           C+0
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HETATM  139  C   UNK     0      23.860 -29.135   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      25.470 -25.856   0.000  0.00  0.00           C+0
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HETATM  142  C   UNK     0      27.452 -24.071   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0      27.928 -22.606   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      29.434 -22.286   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0      29.910 -20.822   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      31.416 -20.501   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0      31.892 -19.037   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0      33.398 -18.717   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0      33.874 -17.252   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0      35.381 -16.932   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0      36.411 -18.076   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0      35.935 -19.541   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      37.918 -17.756   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0      38.393 -16.292   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0      39.900 -15.971   0.000  0.00  0.00           C+0
HETATM  156  C   UNK     0      40.930 -17.116   0.000  0.00  0.00           C+0
HETATM  157  C   UNK     0      40.454 -18.580   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0      42.437 -16.796   0.000  0.00  0.00           C+0
HETATM  159  C   UNK     0      42.912 -15.331   0.000  0.00  0.00           C+0
HETATM  160  C   UNK     0      44.419 -15.011   0.000  0.00  0.00           C+0
HETATM  161  O   UNK     0      44.895 -13.546   0.000  0.00  0.00           O+0
HETATM  162  C   UNK     0      45.449 -16.155   0.000  0.00  0.00           C+0
HETATM  163  C   UNK     0      46.695 -17.060   0.000  0.00  0.00           C+0
HETATM  164  C   UNK     0      46.219 -18.525   0.000  0.00  0.00           C+0
HETATM  165  C   UNK     0      44.679 -18.525   0.000  0.00  0.00           C+0
HETATM  166  C   UNK     0      44.203 -17.060   0.000  0.00  0.00           C+0
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HETATM  174  C   UNK     0      -8.427 -36.835   0.000  0.00  0.00           C+0
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HETATM  178  C   UNK     0      -5.759 -33.755   0.000  0.00  0.00           C+0
HETATM  179  C   UNK     0      -4.425 -34.525   0.000  0.00  0.00           C+0
HETATM  180  C   UNK     0      -3.092 -33.755   0.000  0.00  0.00           C+0
HETATM  181  C   UNK     0      -1.758 -34.525   0.000  0.00  0.00           C+0
HETATM  182  C   UNK     0      -0.424 -33.755   0.000  0.00  0.00           C+0
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HETATM  184  N   UNK     0       0.909 -34.525   0.000  0.00  0.00           N+0
HETATM  185  C   UNK     0       2.243 -33.755   0.000  0.00  0.00           C+0
HETATM  186  C   UNK     0       3.577 -34.525   0.000  0.00  0.00           C+0
HETATM  187  C   UNK     0       4.910 -33.755   0.000  0.00  0.00           C+0
HETATM  188  C   UNK     0       6.244 -34.525   0.000  0.00  0.00           C+0
HETATM  189  C   UNK     0       6.244 -36.065   0.000  0.00  0.00           C+0
HETATM  190  C   UNK     0       4.910 -36.835   0.000  0.00  0.00           C+0
HETATM  191  C   UNK     0       3.577 -36.065   0.000  0.00  0.00           C+0
HETATM  192  O   UNK     0       7.578 -36.835   0.000  0.00  0.00           O+0
HETATM  193  O   UNK     0       7.578 -33.755   0.000  0.00  0.00           O+0
HETATM  194  C   UNK     0       8.911 -34.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8    9                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35                                                            
CONECT   41   33                                                            
CONECT   42   18                                                            
CONECT   43   14                                                            
CONECT   44   45                                                            
CONECT   45   44   46   50                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   52   53                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   47                                                            
CONECT   53   47                                                            
CONECT   54   46   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   86                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   85                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   60                                                            
CONECT   86   56                                                            
CONECT   87   88                                                            
CONECT   88   87   89   93                                                  
CONECT   89   88   90   97                                                  
CONECT   90   89   91   95   96                                             
CONECT   91   90   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92   88                                                       
CONECT   94   92                                                            
CONECT   95   90                                                            
CONECT   96   90                                                            
CONECT   97   89   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100  129                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104  128                                                  
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  113                                                       
CONECT  113  112  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117  120  124                                                  
CONECT  120  119  121  127                                                  
CONECT  121  120  122                                                       
CONECT  122  121  123                                                       
CONECT  123  122  124                                                       
CONECT  124  123  119  125  126                                             
CONECT  125  124                                                            
CONECT  126  124                                                            
CONECT  127  120                                                            
CONECT  128  103                                                            
CONECT  129   99                                                            
CONECT  130  131                                                            
CONECT  131  130  132  136                                                  
CONECT  132  131  133  140                                                  
CONECT  133  132  134  138  139                                             
CONECT  134  133  135                                                       
CONECT  135  134  136  137                                                  
CONECT  136  135  131                                                       
CONECT  137  135                                                            
CONECT  138  133                                                            
CONECT  139  133                                                            
CONECT  140  132  141                                                       
CONECT  141  140  142                                                       
CONECT  142  141  143  172                                                  
CONECT  143  142  144                                                       
CONECT  144  143  145                                                       
CONECT  145  144  146                                                       
CONECT  146  145  147  171                                                  
CONECT  147  146  148                                                       
CONECT  148  147  149                                                       
CONECT  149  148  150                                                       
CONECT  150  149  151                                                       
CONECT  151  150  152  153                                                  
CONECT  152  151                                                            
CONECT  153  151  154                                                       
CONECT  154  153  155                                                       
CONECT  155  154  156                                                       
CONECT  156  155  157  158                                                  
CONECT  157  156                                                            
CONECT  158  156  159                                                       
CONECT  159  158  160                                                       
CONECT  160  159  161  162                                                  
CONECT  161  160                                                            
CONECT  162  160  163  166  170                                             
CONECT  163  162  164                                                       
CONECT  164  163  165  169                                                  
CONECT  165  164  166                                                       
CONECT  166  165  162  167  168                                             
CONECT  167  166                                                            
CONECT  168  166                                                            
CONECT  169  164                                                            
CONECT  170  162                                                            
CONECT  171  146                                                            
CONECT  172  142                                                            
CONECT  173  174                                                            
CONECT  174  173  175  176                                                  
CONECT  175  174                                                            
CONECT  176  174  177                                                       
CONECT  177  176  178                                                       
CONECT  178  177  179                                                       
CONECT  179  178  180                                                       
CONECT  180  179  181                                                       
CONECT  181  180  182                                                       
CONECT  182  181  183  184                                                  
CONECT  183  182                                                            
CONECT  184  182  185                                                       
CONECT  185  184  186                                                       
CONECT  186  185  187  191                                                  
CONECT  187  186  188                                                       
CONECT  188  187  189  193                                                  
CONECT  189  188  190  192                                                  
CONECT  190  189  191                                                       
CONECT  191  190  186                                                       
CONECT  192  189                                                            
CONECT  193  188  194                                                       
CONECT  194  193                                                            
MASTER        0    0    0    0    0    0    0    0  194    0  394    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈₁H₂₅₁NO₁₂

Average Mass

2632.9291 Da

Monoisotopic Mass

2630.90613 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one; capsaicin

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1.CC(C)=CCC\C(C)=C\C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/3C41H56O2.C40H56O3.C18H27NO3/c2*1-30(18-13-20-32(3)23-25-37-35(6)28-36(42)29-41(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39-34(5)22-15-27-40(39,7)8;1-31(2)16-13-23-36(7)28-38(42)26-24-34(5)21-14-19-32(3)17-11-12-18-33(4)20-15-22-35(6)25-27-40-37(8)29-39(43)30-41(40,9)10;1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9;1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3;11-14,16-26,36,39,42H,15,27-29H2,1-10H3;11-12,14-22,24-28,39,43H,13,23,29-30H2,1-10H3;11-24,34-35,41-42H,25-28H2,1-10H3;6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b2*12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+;12-11+,19-14+,20-15+,26-24+,27-25+,32-17+,33-18+,34-21+,35-22+,36-28+;12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+;8-6+

InChI Key

CQNWNTTUNLMXGL-DDDFTYIZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Linum usitatissimum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty amide
N-acyl-amine
Cyclopentanol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Ketone
Carboxylic acid derivative
Ether
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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	9.87	ChemAxon
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	56	ChemAxon
Refractivity	198.55 m³·mol⁻¹	ChemAxon
Polarizability	74.74 Å³	ChemAxon
Number of Rings	8	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

FDB005961

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oleoresin

METLIN ID

Not Available

PubChem Compound

11980947

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Oleoresin (NP0046799)

MOL for NP0046799 (Oleoresin)

3D MOL for NP0046799 (Oleoresin)

3D SDF for NP0046799 (Oleoresin)

3D-SDF for NP0046799 (Oleoresin)

PDB for NP0046799 (Oleoresin)

3D PDB for NP0046799 (Oleoresin)

SMILES for NP0046799 (Oleoresin)

INCHI for NP0046799 (Oleoresin)

Structure for NP0046799 (Oleoresin)

3D Structure for NP0046799 (Oleoresin)