NP-MRD: Showing NP-Card for 3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside (NP0065728)

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Record Information

Version

2.0

Created at

2022-04-28 09:55:43 UTC

Updated at

2022-04-28 09:55:43 UTC

NP-MRD ID

NP0065728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside

Description

(2S,3S,4S,5R,6R)-2-{[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(3R,4R)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-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. 3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside is found in Anabaena aerulosa oscillatorioides, Aphanizomenon flos-aquae, Microcystis aeruginosa and Oscillatoria tenuis. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-2-{[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(3R,4R)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211552D          

 54 55  0  0  1  0            999 V2000
   -9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0026   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3899   13.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6153   13.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -22.1486   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.2907   21.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   23.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   10.7250    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 27 28  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  6  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  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
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 40 44  1  1  0  0  0
 39 45  1  1  0  0  0
 38 46  1  1  0  0  0
 28 47  1  0  0  0  0
 24 48  1  0  0  0  0
 20 49  1  0  0  0  0
 15 50  1  0  0  0  0
 11 51  1  0  0  0  0
  4 52  1  0  0  0  0
  3 53  1  6  0  0  0
  2 54  1  1  0  0  0
M  END

     RDKit          3D

120121  0  0  0  0  0  0  0  0999 V2000
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   -5.4113   -1.1750   -2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4197   -0.0515   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    0.3242   -2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.7366   -2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7526   -2.4944   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1216   -1.5352   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2645   -1.9366    2.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282211552D          

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  -10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   10.7250    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 31 36  1  6  0  0  0
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 38 39  1  0  0  0  0
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 20 49  1  0  0  0  0
 15 50  1  0  0  0  0
 11 51  1  0  0  0  0
  4 52  1  0  0  0  0
  3 53  1  6  0  0  0
  2 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0065728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[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=C(/C)\C=C\C2=C(C)[C@@H](O)[C@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-28,36,38-44,47-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38-,39+,40-,41+,42+,43+,44+/m1/s1

> <INCHI_KEY>
HLVUXUXYJGWECZ-ZAFBJVCNSA-N

> <FORMULA>
C46H66O8

> <MOLECULAR_WEIGHT>
747.026

> <EXACT_MASS>
746.475769085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.95813344508778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-2-{[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(3R,4R)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
6.151863099333331

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.063582618315664

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196876857306773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1236522963026223

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
231.76570000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-2-{[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(3R,4R)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-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     -17.338  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.672  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.005  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005  22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.672  23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.394  24.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.949  24.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.339  23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.339  24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.673  25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.673  26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -24.006  27.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -24.006  29.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.340  30.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -25.340  31.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -26.674  32.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -26.674  33.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -28.007  34.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -28.007  36.190   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -29.341  36.960   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -29.341  38.500   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -30.675  39.270   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -30.675  40.810   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -32.008  41.580   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -32.008  43.120   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -33.342  43.890   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -33.342  45.430   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -34.676  46.200   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -36.009  45.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -37.343  46.200   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -37.343  47.740   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -35.803  47.740   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -38.883  47.740   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -37.343  49.280   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -38.677  45.430   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -38.677  43.890   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -37.343  43.120   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -37.343  41.580   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -38.677  40.810   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -40.010  41.580   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -40.010  43.120   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -41.344  40.810   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -38.677  39.270   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -36.009  40.810   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -36.009  43.890   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -32.008  46.200   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -29.341  41.580   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -26.674  36.960   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -26.674  29.260   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -24.006  24.640   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.339  20.020   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -18.672  18.480   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -16.004  20.020   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   54                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   49                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41                                                            
CONECT   44   40                                                            
CONECT   45   39                                                            
CONECT   46   38                                                            
CONECT   47   28                                                            
CONECT   48   24                                                            
CONECT   49   20                                                            
CONECT   50   15                                                            
CONECT   51   11                                                            
CONECT   52    4                                                            
CONECT   53    3                                                            
CONECT   54    2                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₆O₈

Average Mass

747.0260 Da

Monoisotopic Mass

746.47577 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[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=C(/C)\C=C\C2=C(C)[C@@H](O)[C@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-28,36,38-44,47-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38-,39+,40-,41+,42+,43+,44+/m1/s1

InChI Key

HLVUXUXYJGWECZ-ZAFBJVCNSA-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
Anabaena aerulosa oscillatorioides	Plant	KNApSAcK
Aphanizomenon flos-aquae	Bacteria	KNApSAcK
Microcystis aeruginosa	-	KNApSAcK
Oscillatoria tenuis	-	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
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
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	6.52	ALOGPS
logP	6.15	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	231.77 m³·mol⁻¹	ChemAxon
Polarizability	90.96 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

162901922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside (NP0065728)

MOL for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)

3D MOL for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)

3D SDF for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)

3D-SDF for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)

PDB for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)

3D PDB for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)

SMILES for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)

INCHI for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)

Structure for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)

3D Structure for NP0065728 (3',4'-Didehydro-1,2'-dihydro-1',3,4-trihydroxy-beta,epsilon-caroten-2-yl alpha-L-mannopyranoside)