NP-MRD: Showing NP-Card for Decaprenoxanthin diglucoside (NP0065845)

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Record Information

Version

2.0

Created at

2022-04-28 10:02:45 UTC

Updated at

2022-04-28 10:02:45 UTC

NP-MRD ID

NP0065845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Decaprenoxanthin diglucoside

Description

(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(1R,5S)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-[(2E)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]but-2-en-1-yl]oxy}oxane-3,4,5-triol 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. Decaprenoxanthin diglucoside is found in Arthrobacter sp. M3. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(1R,5S)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-[(2E)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]but-2-en-1-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212022D          

 74 77  0  0  1  0            999 V2000
  -31.4367   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 35 40  1  6  0  0  0
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 33 42  1  6  0  0  0
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 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 17 46  1  0  0  0  0
 13 47  1  0  0  0  0
  8 48  1  0  0  0  0
  4 49  1  0  0  0  0
  1 50  1  0  0  0  0
 50 51  1  0  0  0  0
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  1 54  1  0  0  0  0
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 62 71  1  6  0  0  0
 58 72  1  0  0  0  0
 50 73  1  0  0  0  0
 50 74  1  0  0  0  0
M  END

     RDKit          3D

166169  0  0  0  0  0  0  0  0999 V2000
    8.6643    2.0171    3.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993    1.5883    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4914   -0.8593   -3.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282212022D          

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  -34.2946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.2946   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -34.2946   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -34.2946   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -35.0091   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -35.7235   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -35.7235   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -36.4380   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.1525   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0091   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5801   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5801   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0091   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.7639   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.5385   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 33 42  1  6  0  0  0
 29 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 17 46  1  0  0  0  0
 13 47  1  0  0  0  0
  8 48  1  0  0  0  0
  4 49  1  0  0  0  0
  1 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  1 54  1  0  0  0  0
 54 55  1  0  0  0  0
 51 56  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0065845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C[C@H]1CC=C(C)[C@@H](\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[C@H](C\C=C(/C)CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47-,48-,49-,50+,51-,52+,53+,54+,55-,56-,57+,58+,59+,60+/m0/s1

> <INCHI_KEY>
GLCSZLLMWUYFMF-LMLGKMQFSA-N

> <FORMULA>
C62H92O12

> <MOLECULAR_WEIGHT>
1029.406

> <EXACT_MASS>
1028.658878402

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
123.53198806187069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,5R)-2,6,6-trimethyl-5-[(2E)-3-methyl-4-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]but-2-en-1-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
8.112512557333337

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430602169411543

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909481043776452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083552305095

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
308.0214

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,5R)-2,6,6-trimethyl-5-[(2E)-3-methyl-4-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]but-2-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -58.682  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -57.348  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -56.015  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -54.681  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -53.347  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -52.013  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -50.680  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -49.346  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -48.012  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -46.679  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -45.345  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -44.011  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -42.678  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -41.344  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -38.677  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -34.676  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -26.674  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -25.340 -11.550   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -21.339  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -24.006  -7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -32.731  -3.260   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -31.285  -3.260   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -42.678  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -49.346  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -54.681  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -60.016  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -61.349  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -61.349  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -60.016  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -58.682  -3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -57.348  -2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -62.683  -5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -62.683  -6.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -64.017  -7.700   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -64.017  -9.240   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -65.350 -10.010   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -65.350 -11.550   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -64.017 -12.320   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -64.017 -13.860   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -65.350 -14.630   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -66.684 -13.860   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -66.684 -12.320   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -68.018 -14.630   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -69.351 -13.860   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -65.350 -16.170   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -62.683 -14.630   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -62.683 -11.550   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -65.350  -6.930   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -59.293  -6.750   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -60.739  -6.750   0.000  0.00  0.00           C+0
CONECT    1    2   50   54                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   46                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   44   45                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43   29                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   17                                                            
CONECT   47   13                                                            
CONECT   48    8                                                            
CONECT   49    4                                                            
CONECT   50    1   51   73   74                                             
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    1   55                                                  
CONECT   55   54                                                            
CONECT   56   51   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   72                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   71                                                  
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65   68                                                       
CONECT   68   67                                                            
CONECT   69   64                                                            
CONECT   70   63                                                            
CONECT   71   62                                                            
CONECT   72   58                                                            
CONECT   73   50                                                            
CONECT   74   50                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₉₂O₁₂

Average Mass

1029.4060 Da

Monoisotopic Mass

1028.65888 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,5R)-2,6,6-trimethyl-5-[(2E)-3-methyl-4-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-en-1-yl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]but-2-en-1-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C[C@H]1CC=C(C)[C@@H](\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[C@H](C\C=C(/C)CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)C1(C)C

InChI Identifier

InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47-,48-,49-,50+,51-,52+,53+,54+,55-,56-,57+,58+,59+,60+/m0/s1

InChI Key

GLCSZLLMWUYFMF-LMLGKMQFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Arthrobacter sp. M3	Bacteria	KNApSAcK

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
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	7.41	ALOGPS
logP	8.11	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	308.02 m³·mol⁻¹	ChemAxon
Polarizability	123.53 Å³	ChemAxon
Number of Rings	4	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

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

162989307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Decaprenoxanthin diglucoside (NP0065845)

MOL for NP0065845 (Decaprenoxanthin diglucoside)

3D MOL for NP0065845 (Decaprenoxanthin diglucoside)

3D SDF for NP0065845 (Decaprenoxanthin diglucoside)

3D-SDF for NP0065845 (Decaprenoxanthin diglucoside)

PDB for NP0065845 (Decaprenoxanthin diglucoside)

3D PDB for NP0065845 (Decaprenoxanthin diglucoside)

SMILES for NP0065845 (Decaprenoxanthin diglucoside)

INCHI for NP0065845 (Decaprenoxanthin diglucoside)

Structure for NP0065845 (Decaprenoxanthin diglucoside)

3D Structure for NP0065845 (Decaprenoxanthin diglucoside)