NP-MRD: Showing NP-Card for (2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol (NP0274813)

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Record Information

Version

2.0

Created at

2022-09-08 22:20:11 UTC

Updated at

2022-09-08 22:20:11 UTC

NP-MRD ID

NP0274813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol

Description

SCHEMBL42190 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. (2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol is found in Allium rotundum. Based on a literature review very few articles have been published on SCHEMBL42190.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092200202D          

 44 46  0  0  1  0            999 V2000
   -4.4480    9.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   10.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   11.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   11.8302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3311   12.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   12.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   11.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   12.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   11.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
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  7 10  1  0  0  0  0
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 34 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 31 44  1  0  0  0  0
M  END

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
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 10 59  1  1
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  1
  5 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 43100  1  0
 43101  1  0
 43102  1  0
 41 98  1  0
 41 99  1  0
 39 96  1  6
 40 97  1  0
 38 94  1  0
 38 95  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 33 87  1  0
M  END


  Mrv1652309092200202D          

 44 46  0  0  1  0            999 V2000
   -4.4480    9.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   10.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   11.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   11.8302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3311   12.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   12.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   11.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   12.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   11.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   10.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8787   10.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    9.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    8.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    9.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    8.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    7.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    6.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    6.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    6.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    4.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    3.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0407   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  1  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 31 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0274813

> <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@]1(C)O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-32(4)24-34(42)25-38(36,6)7)16-12-13-17-30(2)20-15-21-33(5)40(10)28-37-39(8,9)26-35(43)27-41(37,11)44-40/h12-24,28,34-36,42-43H,25-27H2,1-11H3/b13-12+,18-14+,20-15+,23-22+,29-16+,30-17+,31-19+,33-21+/t34-,35-,36-,40+,41+/m0/s1

> <INCHI_KEY>
QHUMOJKEVAPSCY-KMMFBZCUSA-N

> <FORMULA>
C41H58O3

> <MOLECULAR_WEIGHT>
598.912

> <EXACT_MASS>
598.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
75.09629933973608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <JCHEM_LOGP>
8.01311794466667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.21727233987641

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128937195004571

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3910209382593566

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
198.26450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.303  18.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.983  19.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.127  20.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.807  22.083   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.951  23.113   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.342  22.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.198  21.528   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.382  22.834   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.770  20.952   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.518  20.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.374  18.992   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.694  17.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.549  16.455   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.085  16.931   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.870  14.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.725  13.918   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.045  12.412   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.901  11.381   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.436  11.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.221   9.875   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.077   8.844   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.397   7.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.252   6.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.573   4.801   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.037   4.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.428   3.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.748   2.264   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.396   1.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.076  -0.272   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.389  -0.748   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.076  -2.333   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.934   1.417   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.914   1.417   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.429  -3.604   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   44                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   31                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₈O₃

Average Mass

598.9120 Da

Monoisotopic Mass

598.43860 Da

IUPAC Name

(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

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@]1(C)O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1

InChI Identifier

InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-32(4)24-34(42)25-38(36,6)7)16-12-13-17-30(2)20-15-21-33(5)40(10)28-37-39(8,9)26-35(43)27-41(37,11)44-40/h12-24,28,34-36,42-43H,25-27H2,1-11H3/b13-12+,18-14+,20-15+,23-22+,29-16+,30-17+,31-19+,33-21+/t34-,35-,36-,40+,41+/m0/s1

InChI Key

QHUMOJKEVAPSCY-KMMFBZCUSA-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
Allium rotundum	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
Benzofuran
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.01	ChemAxon
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	198.26 m³·mol⁻¹	ChemAxon
Polarizability	75.1 Å³	ChemAxon
Number of Rings	3	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16735813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20054913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol (NP0274813)

MOL for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D MOL for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D SDF for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D-SDF for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

PDB for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D PDB for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

SMILES for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

INCHI for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

Structure for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D Structure for NP0274813 ((2r,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)