NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate (NP0241747)

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Record Information

Version

2.0

Created at

2022-09-07 01:54:13 UTC

Updated at

2022-09-07 01:54:13 UTC

NP-MRD ID

NP0241747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate

Description

(3,4,5-Trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate 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. (3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate is found in Salinibacter ruber. Xanthophylls arise by oxygenation of the carotene backbone (3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518032D          

 70 71  0  0  0  0            999 V2000
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   15.7184  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289  -28.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434  -28.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -29.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -28.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -28.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 26 27  1  0  0  0  0
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 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
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 50 51  2  0  0  0  0
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 59 61  1  0  0  0  0
 38 62  1  0  0  0  0
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 30 64  1  0  0  0  0
 21 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 19 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END

     RDKit          3D

162163  0  0  0  0  0  0  0  0999 V2000
   19.6376    3.8932    2.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2044    2.8191    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3861    2.0108    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3697    3.2638    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2157    1.7444    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3524    2.6324    2.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4428    4.3229    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1104    4.6742    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6865    3.1572    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
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  Mrv1533004151518032D          

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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  4  0  0  0
 45 43  1  4  0  0  0
 45 46  2  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 48  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 38 62  1  0  0  0  0
 34 63  1  0  0  0  0
 30 64  1  0  0  0  0
 21 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 19 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC(=O)OCC1OC(OC(C)(C)C(O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3

> <INCHI_KEY>
BUNXUZXQWPTVHM-UHFFFAOYSA-N

> <FORMULA>
C61H92O9

> <MOLECULAR_WEIGHT>
969.398

> <EXACT_MASS>
968.674134542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
120.96886101944229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate

> <ALOGPS_LOGP>
9.18

> <JCHEM_LOGP>
13.062320114000004

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.086376180386242

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194872300985208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040243239705994

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
300.0635999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0     -26.674 -50.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.340 -50.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.340 -48.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.006 -50.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.673 -50.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.339 -50.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.005 -50.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.672 -50.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338 -50.050   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.004 -50.820   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670 -50.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337 -50.820   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003 -50.050   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669 -50.820   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336 -50.050   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.336 -48.510   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.002 -50.820   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668 -50.050   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335 -50.820   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001 -50.050   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667 -50.820   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334 -50.050   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000 -50.820   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.770 -52.154   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.770 -49.486   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -51.590   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334 -53.130   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667 -50.820   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -51.590   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335 -50.820   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668 -51.590   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002 -50.820   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336 -51.590   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669 -50.820   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003 -51.590   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -50.820   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670 -51.590   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004 -50.820   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -51.590   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -50.820   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -51.590   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339 -50.820   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.673 -51.590   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.673 -53.130   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.006 -50.820   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.340 -51.590   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.674 -50.820   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.007 -51.590   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.007 -53.130   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.341 -50.820   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.341 -49.280   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.675 -48.510   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.675 -46.970   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.341 -46.200   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.008 -46.200   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      32.008 -44.660   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      33.342 -46.970   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.342 -48.510   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.008 -49.280   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      32.731 -50.640   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.285 -50.640   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.004 -49.280   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.669 -49.280   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.335 -49.280   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.667 -52.360   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.334 -53.130   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -4.001 -53.130   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -4.001 -54.670   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -5.335 -52.360   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -6.668 -53.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   69                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   65                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   64                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   63                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   62                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   52   60   61                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   38                                                            
CONECT   63   34                                                            
CONECT   64   30                                                            
CONECT   65   21   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   19   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END

View in JSmol

Synonyms

Value	Source
(3,4,5-Trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoic acid	Generator

Chemical Formula

C₆₁H₉₂O₉

Average Mass

969.3980 Da

Monoisotopic Mass

968.67413 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(=O)OCC1OC(OC(C)(C)C(O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3

InChI Key

BUNXUZXQWPTVHM-UHFFFAOYSA-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
Salinibacter ruber	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
Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Fatty acid ester
Cyclohexenone
Fatty acyl
Monosaccharide
Oxane
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.18	ALOGPS
logP	13.06	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	300.06 m³·mol⁻¹	ChemAxon
Polarizability	120.97 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85415882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate (NP0241747)

MOL for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)

3D MOL for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)

3D SDF for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)

3D-SDF for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)

PDB for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)

3D PDB for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)

SMILES for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)

INCHI for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)

Structure for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)

3D Structure for NP0241747 ((3,4,5-trihydroxy-6-{[3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate)