NP-MRD: Showing NP-Card for carotenoid (NP0282263)

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Record Information

Version

2.0

Created at

2022-09-09 09:01:41 UTC

Updated at

2022-09-09 09:01:42 UTC

NP-MRD ID

NP0282263

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carotenoid

Description

Lutein, also known as xanthophyll or bo-xan, 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. Thus, lutein is considered to be an isoprenoid lipid molecule. carotenoid is found in Aesculus hippocastanum, Tagetes erecta, Agastache foeniculum, Ageratum corymbosum, Aplysia punctata, Arabidopsis thaliana, Arnica montana, Artemisia sylvatica, Astragalus falcatus, Averrhoa carambola, Barringtonia asiatica, Begonia nantoensis, Calendula officinalis, Celastrus orbiculatus, Cetraria nigricans, Chlorella vulgaris, Chrysanthemum morifolium, Citrus junos, Citrus paradisi, Cladonia foliacea, Cladonia scabriuscula, Corallorhiza trifida, Corbicula japonica, Ctenopharyngodon idella, Cucumis sativus, Cucurbita maxima, Cystoclonium purpureum, Diospyros kaki, Dolabella auricularia, Equisetum hyemale, Erythrophleum fordii, Eschscholzia californica, Eupatorium cannabinum, Ginkgo biloba, Halocynthia roretzi, Hibiscus syriacus, Impatiens noli-tangere, Isatis tinctoria, Lactuca serriola, Lagerstroemia speciosa, Lemna aequinoctialis, Metasequoia glyptostroboides, Mimosa aculeaticarpa, Montanoa speciosa, Olea europaea, Panzerina lanata, Paralithodes brevipes, Perilla frutescens, Petroselinum crispum, Phaseolus vulgaris, Picea abies, Piper aduncum, Prunus armeniaca, Prunus persica, Psidium guajava, Psychotria correae, Ramalina capitata, Rosa canina, Rosa rugosa, Rosa villosa, Sandersonia aurantiaca, Secale cereale, Silurus asotus, Solanum pseudocapsicum, Solanum tuberosum, Stenochlaena palustris, Styela clava, Taxus wallichiana, Terminalia catappa, Uvaria lucida, Vaccinium myrtillus, Viola tricolor, Viscum album, Vitis vinifera and Zea mays. carotenoid was first documented in 1999 (PMID: 10714278). Lutein is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 14670087) (PMID: 23543147) (PMID: 24451312).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304242019082D          

 42 43  0  0  0  0            999 V2000
 9993.907910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.766510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4807 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0512 9998.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9091 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.623310000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10008.195010001.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END

     RDKit          3D

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 32 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  0
 39 92  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
M  END


  Mrv1652304242019082D          

 42 43  0  0  0  0            999 V2000
 9993.907910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6221 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0524 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.959710000.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.009510000.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9079 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.766510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4807 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0512 9998.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9091 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623310000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3372 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051010000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1944 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.908210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6219 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.335710000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6219 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0515 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.0010 9999.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.9510 9999.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.051510001.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.908710001.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.479610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7651 9999.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7651 9998.9540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.4796 9998.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1941 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1941 9999.7791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.480510001.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.4805 9999.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195010001.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36  1  1  1  0  0  0
 31  6  1  0  0  0  0
 31  7  1  0  0  0  0
 35  8  1  0  0  0  0
 33 11  1  6  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 39  1  0  0  0  0
 40 27  1  0  0  0  0
 40 28  1  0  0  0  0
 38 29  1  0  0  0  0
 42 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0282263

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

> <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-/m0/s1

> <INCHI_KEY>
KBPHJBAIARWVSC-RGZFRNHPSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.25844985738175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,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

> <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>
carotenoid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-20         0                                  
HETATM    1  C   UNK     0    8655.2958667.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8656.6288666.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8657.9658667.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.2988666.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8657.9658668.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8651.6588668.222   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8653.6188668.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8655.2958663.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8660.6318667.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.9648666.253   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8649.9628663.946   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8663.2978667.024   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.6308666.253   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.2978668.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.9638667.024   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.2968666.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.6298667.024   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8669.9618666.253   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8671.2978667.024   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.9618664.714   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8672.6308666.253   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8673.9628667.024   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8675.2948666.253   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8676.6278667.024   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8675.2948664.714   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8677.9638666.253   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8681.6028665.058   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8679.6428665.077   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8677.9638669.331   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8683.2968669.331   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8652.6298667.024   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8651.2958666.254   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8651.2958664.714   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8652.6298663.944   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8653.9628664.714   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8653.9628666.254   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8680.6308669.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8679.2978668.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8679.2978667.024   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8680.6308666.254   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8681.9648667.024   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8681.9648668.564   0.000  0.00  0.00           C+0
CONECT    1    2   36                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    9                                                       
CONECT    5    3                                                            
CONECT    6   31                                                            
CONECT    7   31                                                            
CONECT    8   35                                                            
CONECT    9    4   10                                                       
CONECT   10    9   12                                                       
CONECT   11   33                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   39                                                       
CONECT   27   40                                                            
CONECT   28   40                                                            
CONECT   29   38                                                            
CONECT   30   42                                                            
CONECT   31   32   36    6    7                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   11                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36    8                                                  
CONECT   36   31   35    1                                                  
CONECT   37   38   42                                                       
CONECT   38   37   39   29                                                  
CONECT   39   38   40   26                                                  
CONECT   40   39   41   27   28                                             
CONECT   41   40   42                                                       
CONECT   42   37   41   30                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
(3R,3'r,6S)-4,5-didehydro-5,6-dihydro-BETA,BETA-CAROTENE-3,3'-diol	ChEBI
bo-Xan	ChEBI
e 161b	ChEBI
Xanthophyll	ChEBI
(3R,3'r,6S)-4,5-didehydro-5,6-dihydro-b,b-CAROTENE-3,3'-diol	Generator
(3R,3'r,6S)-4,5-didehydro-5,6-dihydro-β,β-carotene-3,3'-diol	Generator
gamma Lutein	MeSH
Lutein F	MeSH
Lutein g	MeSH
Lutein, gamma	MeSH
(3R,3'R,6'R)-Lutein	HMDB
(3R,3'R,6'R)-beta,epsilon-Carotene-3,3'-diol	HMDB
(3R,3'R,6'R)-β,ε-Carotene-3,3'-diol	HMDB
(3R,3’R,6’R)-Lutein	HMDB
(3R,3’R,6’R)-β,ε-Carotene-3,3’-diol	HMDB
(all-E)-Lutein	HMDB
6'-Hydro-4',5'-dehydro-beta-carotene-3,3'-diol	HMDB
6'-Hydro-4',5'-dehydro-β-carotene-3,3'-diol	HMDB
6’-Hydro-4’,5’-dehydro-β-carotene-3,3’-diol	HMDB
Lutein	HMDB
Luteine	HMDB
all-trans-(+)-Xanthophyll	HMDB
all-trans-Lutein	HMDB
all-trans-Xanthophyll	HMDB
trans-Lutein	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Mass

568.8860 Da

Monoisotopic Mass

568.42803 Da

IUPAC Name

(1R,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

Traditional Name

carotenoid

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

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-/m0/s1

InChI Key

KBPHJBAIARWVSC-RGZFRNHPSA-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
Aesculus hippocastanum	LOTUS Database	35616633
African marigold	LOTUS Database	35616633
Agastache foeniculum	LOTUS Database	35616633
Ageratum corymbosum	LOTUS Database	35616633
Aplysia punctata	LOTUS Database	35616633
Arabidopsis thaliana	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Artemisia sylvatica	LOTUS Database	35616633
Astragalus falcatus	LOTUS Database	35616633
Averrhoa carambola	LOTUS Database	35616633
Barringtonia asiatica	LOTUS Database	35616633
Begonia nantoensis	LOTUS Database	35616633
Calendula officinalis	LOTUS Database	35616633
Celastrus orbiculatus	LOTUS Database	35616633
Cetraria nigricans	LOTUS Database	35616633
Chlorella vulgaris	LOTUS Database	35616633
Chrysanthemum morifolium	LOTUS Database	35616633
Citrus junos	LOTUS Database	35616633
Citrus paradisi	LOTUS Database	35616633
Cladonia foliacea	LOTUS Database	35616633
Cladonia scabriuscula	LOTUS Database	35616633
Corallorhiza trifida	LOTUS Database	35616633
Corbicula japonica	LOTUS Database	35616633
Ctenopharyngodon idella	LOTUS Database	35616633
Cucumis sativus	LOTUS Database	35616633
Cucurbita maxima	LOTUS Database	35616633
Cystoclonium purpureum	LOTUS Database	35616633
Diospyros kaki	LOTUS Database	35616633
Dolabella auricularia	LOTUS Database	35616633
Equisetum hyemale	LOTUS Database	35616633
Erythrophleum fordii	LOTUS Database	35616633
Eschscholzia californica	LOTUS Database	35616633
Eupatorium cannabinum	LOTUS Database	35616633
Ginkgo biloba	LOTUS Database	35616633
Halocynthia roretzi	LOTUS Database	35616633
Hibiscus syriacus	LOTUS Database	35616633
Impatiens noli-tangere	LOTUS Database	35616633
Isatis tinctoria	LOTUS Database	35616633
Lactuca serriola	LOTUS Database	35616633
Lagerstroemia speciosa	LOTUS Database	35616633
Lemna aequinoctialis	LOTUS Database	35616633
Metasequoia glyptostroboides	LOTUS Database	35616633
Mimosa aculeaticarpa	LOTUS Database	35616633
Montanoa speciosa	LOTUS Database	35616633
Olea europaea	LOTUS Database	35616633
Panzerina lanata	LOTUS Database	35616633
Paralithodes brevipes	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Petroselinum crispum	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Piper aduncum	LOTUS Database	35616633
Prunus armeniaca	LOTUS Database	35616633
Prunus persica	LOTUS Database	35616633
Psidium guajava	LOTUS Database	35616633
Psychotria correae	LOTUS Database	35616633
Ramalina capitata	LOTUS Database	35616633
Rosa canina	LOTUS Database	35616633
Rosa rugosa	LOTUS Database	35616633
Rosa villosa	LOTUS Database	35616633
Sandersonia aurantiaca	LOTUS Database	35616633
Secale cereale	LOTUS Database	35616633
Silurus asotus	LOTUS Database	35616633
Solanum pseudocapsicum	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Stenochlaena palustris	LOTUS Database	35616633
Styela clava	LOTUS Database	35616633
Taxus wallichiana	LOTUS Database	35616633
Terminalia catappa	LOTUS Database	35616633
Uvaria lucida	LOTUS Database	35616633
Vaccinium myrtillus	LOTUS Database	35616633
Viola tricolor	LOTUS Database	35616633
Viscum album	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Zea mays	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

carotenol (CHEBI:28838 )
C40 isoprenoids (tetraterpenes) (C08601 )
Carotenoids (C08601 )
C40 isoprenoids (tetraterpenes) (LMPR01070274 )

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	74.26 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

DB00137

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Lutein

METLIN ID

Not Available

PubChem Compound

5281243

PDB ID

Not Available

ChEBI ID

28838

Good Scents ID

Not Available

References

General References

Farombi EO, Britton G: Antioxidant activity of palm oil carotenes in peroxyl radical-mediated peroxidation of phosphatidyl choline liposomes. Redox Rep. 1999;4(1-2):61-8. doi: 10.1179/135100099101534657. [PubMed:10714278 ]
Mozaffarieh M, Sacu S, Wedrich A: The role of the carotenoids, lutein and zeaxanthin, in protecting against age-related macular degeneration: a review based on controversial evidence. Nutr J. 2003 Dec 11;2:20. doi: 10.1186/1475-2891-2-20. [PubMed:14670087 ]
Nidhi B, Mamatha BS, Baskaran V: Olive oil improves the intestinal absorption and bioavailability of lutein in lutein-deficient mice. Eur J Nutr. 2014 Feb;53(1):117-26. doi: 10.1007/s00394-013-0507-9. Epub 2013 Mar 30. [PubMed:23543147 ]
Liu XH, Yu RB, Liu R, Hao ZX, Han CC, Zhu ZH, Ma L: Association between lutein and zeaxanthin status and the risk of cataract: a meta-analysis. Nutrients. 2014 Jan 22;6(1):452-65. doi: 10.3390/nu6010452. [PubMed:24451312 ]
LOTUS database [Link]

Showing NP-Card for carotenoid (NP0282263)

MOL for NP0282263 (carotenoid)

3D MOL for NP0282263 (carotenoid)

3D SDF for NP0282263 (carotenoid)

3D-SDF for NP0282263 (carotenoid)

PDB for NP0282263 (carotenoid)

3D PDB for NP0282263 (carotenoid)

SMILES for NP0282263 (carotenoid)

INCHI for NP0282263 (carotenoid)

Structure for NP0282263 (carotenoid)

3D Structure for NP0282263 (carotenoid)