NP-MRD: Showing NP-Card for (4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol (NP0286174)

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Record Information

Version

2.0

Created at

2022-09-09 14:38:37 UTC

Updated at

2022-09-09 14:38:37 UTC

NP-MRD ID

NP0286174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

Description

Lutein, also known as all-trans-lutein or lutein F, 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. Lutein is an extremely weak basic (essentially neutral) compound (based on its pKa). Lutein exists in all living species, ranging from bacteria to humans. Outside of the human body, Lutein has been detected, but not quantified in, dandelions and ginkgo nuts. (4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol is found in Tagetes erecta, Brassica oleracea, Ginkgo biloba and Hemerocallis fulva. (4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol was first documented in 1998 (PMID: 9772152). This could make lutein a potential biomarker for the consumption of these foods (PMID: 16988128) (PMID: 15554873) (PMID: 15333717) (PMID: 12017476).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219402D          

 42 43  0  0  1  0            999 V2000
   32.5681   -7.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1376  -24.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0106  -21.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1075   -9.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5666  -16.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1390  -14.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5681  -12.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  1  1  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
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  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
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 12 40  1  0  0  0  0
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 40 42  2  0  0  0  0
M  END

     RDKit          3D

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 16 64  1  0
 15 63  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 12 59  1  0
 11 58  1  0
 10 57  1  6
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  6
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 39 91  1  0
 39 92  1  0
M  END


  Mrv0541 02231219402D          

 42 43  0  0  1  0            999 V2000
   32.5681   -7.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1376  -24.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5981  -22.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0106  -21.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6950  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1075   -9.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1376  -19.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5666  -16.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1390  -14.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5681  -12.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1390   -9.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5666  -21.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4232  -22.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2825   -9.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5681   -8.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1376  -21.8738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1376  -23.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2825   -8.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4232  -23.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8535   -8.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8522  -19.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2811  -17.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4246  -14.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8535  -11.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1376  -21.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8522  -20.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5666  -19.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1390  -12.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9956  -16.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7101  -14.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2811  -18.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4246  -13.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5666  -18.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1390  -13.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9956  -16.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7101  -15.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8535  -11.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5681  -10.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8535   -9.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8522  -22.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5681   -9.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8522  -23.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 25  1  1  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 29  2  0  0  0  0
 22 31  1  0  0  0  0
 23 30  2  0  0  0  0
 23 32  1  0  0  0  0
 24 28  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 35 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0286174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(C)=CC(O)CC2(C)C)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1

> <INCHI_KEY>
KBPHJBAIARWVSC-RTIVXWJOSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
73.3787748950564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
8.550209330666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.0634

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      60.794 -13.881   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      48.790 -45.451   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      45.916 -41.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.686 -40.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      62.897 -19.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      63.667 -17.731   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.790 -36.211   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.458 -31.591   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      58.126 -27.741   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      60.794 -23.121   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      58.126 -18.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      51.458 -40.831   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.457 -41.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      62.127 -17.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      60.794 -15.421   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.790 -40.831   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.790 -43.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      62.127 -16.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.457 -43.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      59.460 -16.191   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.124 -36.981   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.791 -32.361   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.793 -26.971   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      59.460 -22.351   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      48.790 -39.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      50.124 -38.521   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      51.458 -36.211   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      58.126 -23.121   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      54.125 -31.591   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      55.459 -27.741   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.791 -33.901   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      56.793 -25.431   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      51.458 -34.671   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      58.126 -24.661   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      54.125 -30.051   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      55.459 -29.281   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      59.460 -20.811   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      60.794 -20.041   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      59.460 -17.731   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      50.124 -41.601   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      60.794 -18.501   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      50.124 -43.141   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   17                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   14                                                            
CONECT    7   21                                                            
CONECT    8   22                                                            
CONECT    9   23                                                            
CONECT   10   24                                                            
CONECT   11   39                                                            
CONECT   12   40                                                            
CONECT   13    3    4   16   19                                             
CONECT   14    5    6   18   41                                             
CONECT   15    1   18   20                                                  
CONECT   16   13   25   40                                                  
CONECT   17    2   19   42                                                  
CONECT   18   14   15                                                       
CONECT   19   13   17                                                       
CONECT   20   15   39                                                       
CONECT   21    7   26   27                                                  
CONECT   22    8   29   31                                                  
CONECT   23    9   30   32                                                  
CONECT   24   10   28   37                                                  
CONECT   25   16   26                                                       
CONECT   26   21   25                                                       
CONECT   27   21   33                                                       
CONECT   28   24   34                                                       
CONECT   29   22   35                                                       
CONECT   30   23   36                                                       
CONECT   31   22   33                                                       
CONECT   32   23   34                                                       
CONECT   33   27   31                                                       
CONECT   34   28   32                                                       
CONECT   35   29   36                                                       
CONECT   36   30   35                                                       
CONECT   37   24   38                                                       
CONECT   38   37   41                                                       
CONECT   39   11   20   41                                                  
CONECT   40   12   16   42                                                  
CONECT   41   14   38   39                                                  
CONECT   42   17   40                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
3,3'-Dihydroxy-alpha-carotene	HMDB
all-trans-(+)-Xanthophyll	HMDB
all-trans-Lutein	HMDB
beta,epsilon-Carotene-3,3'-diol	HMDB
Bo-xan	HMDB
Lutein ester	HMDB
Luteine	HMDB
trans-Lutein	HMDB
Vegetable lutein	HMDB
Vegetable luteol	HMDB
Lutein F	HMDB
Lutein g	HMDB
Lutein, gamma	HMDB
gamma Lutein	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Mass

568.8714 Da

Monoisotopic Mass

568.42803 Da

IUPAC Name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(C)=CC(O)CC2(C)C)C(C)(C)C1

InChI Identifier

InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1

InChI Key

KBPHJBAIARWVSC-RTIVXWJOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
African marigold	LOTUS Database	35616633
Brassica oleracea	LOTUS Database	35616633
Ginkgo biloba	LOTUS Database	35616633
Hemerocallis fulva	LOTUS Database	35616633

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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.29	ALOGPS
logP	8.55	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.06 m³·mol⁻¹	ChemAxon
Polarizability	73.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0003233

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lutein

METLIN ID

3601

PubChem Compound

6433159

PDB ID

Not Available

ChEBI ID

28838

Good Scents ID

Not Available

References

General References

Wenzel AJ, Gerweck C, Barbato D, Nicolosi RJ, Handelman GJ, Curran-Celentano J: A 12-wk egg intervention increases serum zeaxanthin and macular pigment optical density in women. J Nutr. 2006 Oct;136(10):2568-73. doi: 10.1093/jn/136.10.2568. [PubMed:16988128 ]
Reboul E, Abou L, Mikail C, Ghiringhelli O, Andre M, Portugal H, Jourdheuil-Rahmani D, Amiot MJ, Lairon D, Borel P: Lutein transport by Caco-2 TC-7 cells occurs partly by a facilitated process involving the scavenger receptor class B type I (SR-BI). Biochem J. 2005 Apr 15;387(Pt 2):455-61. doi: 10.1042/BJ20040554. [PubMed:15554873 ]
Park JS, Chew BP, Wong TS: Dietary lutein absorption from marigold extract is rapid in BALB/c mice. J Nutr. 1998 Oct;128(10):1802-6. doi: 10.1093/jn/128.10.1802. [PubMed:9772152 ]
Chitchumroonchokchai C, Schwartz SJ, Failla ML: Assessment of lutein bioavailability from meals and a supplement using simulated digestion and caco-2 human intestinal cells. J Nutr. 2004 Sep;134(9):2280-6. doi: 10.1093/jn/134.9.2280. [PubMed:15333717 ]
Eichler O, Sies H, Stahl W: Divergent optimum levels of lycopene, beta-carotene and lutein protecting against UVB irradiation in human fibroblastst. Photochem Photobiol. 2002 May;75(5):503-6. doi: 10.1562/0031-8655(2002)075<0503:dololc>2.0.co;2. [PubMed:12017476 ]
LOTUS database [Link]

Showing NP-Card for (4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol (NP0286174)

MOL for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D MOL for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D SDF for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D-SDF for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

PDB for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D PDB for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

SMILES for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

INCHI for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

Structure for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D Structure for NP0286174 ((4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)