NP-MRD: Showing NP-Card for 1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene (NP0065677)

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Record Information

Version

1.0

Created at

2022-04-28 09:52:47 UTC

Updated at

2022-04-28 09:52:47 UTC

NP-MRD ID

NP0065677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene

Description

(2S,3R,4S,5S,6R)-2-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-6-(hydroxymethyl)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. 1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene is found in Chloroflexus aurantiacus, Chloroflexus aurantiacus J-10-fl, Chloroflexus aurantiacus OK-70-fl and Rhodococcus rhodochrous RNMS1. Xanthophylls arise by oxygenation of the carotene backbone (2S,3R,4S,5S,6R)-2-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533007211515272D          
 
 52 53  0  0  1  0            999 V2000
    9.2023  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6244  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3774  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0884  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5524  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2635  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0164  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7275  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4386  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1915  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9026  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6137  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3666  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0777  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7888  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5417  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2528  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9639  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7168  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4278  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1389  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8918  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6029  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3140  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3774  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2635  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7888  -12.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7168  -12.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6029  -12.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383  -12.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2023  -12.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350  -10.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638  -10.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9026  -12.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3977  -12.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6078  -13.6245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9252  -14.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9302  -14.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6751  -15.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3576  -14.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3313  -14.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1757  -15.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2021  -16.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6800  -16.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0811  -15.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0858  -13.5711    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
  8 28  1  0  0  0  0
 17 29  1  0  0  0  0
 21 30  1  0  0  0  0
 25 31  1  0  0  0  0
  1 32  1  0  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
  1 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 36 39  1  0  0  0  0
 13 40  1  0  0  0  0
 25 41  1  0  0  0  0
 42 31  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 44 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  6  0  0  0
 46 51  1  1  0  0  0
 47 52  1  6  0  0  0
M  END

     RDKit          3D

120121  0  0  0  0  0  0  0  0999 V2000
   16.8006    0.7534   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6135    0.0466   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3877   -0.1888    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4505    0.7681   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905    0.3099   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5743    1.0377   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    0.4102   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    0.9397   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    0.1934   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -1.2395   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    0.6690   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7019    0.3789   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -0.4575   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -1.9121   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1085   -0.1095   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647   -0.7765   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4984   -0.1500   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409   -0.7429   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6539   -2.2090   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0902    1.5199    3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3058   -1.3292    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5742   -0.8440   -0.8874 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.8613   -1.2577   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6883    0.5710   -0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5129    1.2336   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8249    0.4771    1.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7625   -0.4591    1.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0763   -0.7343    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4074   -2.0612    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1649    0.2366    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3173   -0.8097    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4704   -1.3357    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8488   -0.3811    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414    1.8022   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6329   -0.6279   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    1.9593   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.2481    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -1.6368   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.8057   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    1.7362   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9494    1.4527   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7844   -2.2356    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4760    0.6226    3.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7566   -0.3362    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0487   -2.0382   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6606   -3.5062   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9541   -0.7767   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3738    0.5064    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 49114  1  0
M  END

 
  Mrv1533007211515272D          
 
 52 53  0  0  1  0            999 V2000
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   25.8918  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6029  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3140  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2635  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7168  -12.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4494  -11.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9134  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3977  -12.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6078  -13.6245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   26.6751  -15.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3576  -14.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3313  -14.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1757  -15.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2021  -16.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6800  -16.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0811  -15.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0858  -13.5711    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
  8 28  1  0  0  0  0
 17 29  1  0  0  0  0
 21 30  1  0  0  0  0
 25 31  1  0  0  0  0
  1 32  1  0  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
  1 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 36 39  1  0  0  0  0
 13 40  1  0  0  0  0
 25 41  1  0  0  0  0
 42 31  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 44 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  6  0  0  0
 46 51  1  1  0  0  0
 47 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0065677

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1

> <INCHI_KEY>
WWXDXMCAUBHMOT-JBFWJIDASA-N

> <FORMULA>
C46H68O6

> <MOLECULAR_WEIGHT>
717.044

> <EXACT_MASS>
716.50158991

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
89.57490990419326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
8.04

> <JCHEM_LOGP>
8.691585610333329

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199945134176573

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2101907554615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836709175987

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
228.10830000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      17.178 -22.331   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.505 -21.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.832 -22.331   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.238 -21.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.565 -22.331   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.892 -21.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.298 -22.331   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.625 -21.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.031 -22.331   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.358 -21.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.685 -22.331   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.091 -21.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.418 -22.331   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.746 -21.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.151 -22.331   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.478 -21.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.806 -22.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.211 -21.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.538 -22.331   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.866 -21.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.271 -22.331   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.599 -21.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.926 -22.331   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.331 -21.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.659 -22.331   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      50.986 -21.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.238 -19.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.625 -19.988   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.806 -23.892   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.271 -23.892   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      49.659 -23.892   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.772 -21.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.445 -22.331   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.445 -23.892   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.772 -24.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.178 -23.892   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.865 -20.457   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.679 -20.457   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.505 -24.673   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.418 -23.892   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      51.142 -22.721   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      49.668 -25.432   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      48.394 -26.192   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      48.403 -27.732   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.793 -28.539   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      51.068 -27.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      51.018 -26.173   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.995 -28.572   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      47.044 -30.179   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      49.803 -30.079   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      52.418 -28.520   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      52.427 -25.333   0.000  0.00  0.00           O+0
CONECT    1    2   32   36                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31   41                                             
CONECT   26   25                                                            
CONECT   27    4                                                            
CONECT   28    8                                                            
CONECT   29   17                                                            
CONECT   30   21                                                            
CONECT   31   25   42                                                       
CONECT   32    1   33   37   38                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    1   39                                                  
CONECT   37   32                                                            
CONECT   38   32                                                            
CONECT   39   36                                                            
CONECT   40   13                                                            
CONECT   41   25                                                            
CONECT   42   31   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   42   52                                                  
CONECT   48   44   49                                                       
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   46                                                            
CONECT   52   47                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Value	Source
OH-g-Carotene glucoside	Generator
OH-Γ-carotene glucoside	Generator

Chemical Formula

C₄₆H₆₈O₆

Average Mass

717.0440 Da

Monoisotopic Mass

716.50159 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1

InChI Key

WWXDXMCAUBHMOT-JBFWJIDASA-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
Chloroflexus aurantiacus	LOTUS Database	35616633
Chloroflexus aurantiacus J-10-fl	Bacteria	KNApSAcK
Chloroflexus aurantiacus OK-70-fl	Bacteria	KNApSAcK
Rhodococcus rhodochrous RNMS1	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
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

xanthophyll (CHEBI:80135 )
C40 isoprenoids (tetraterpenes) (C15861 )

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	8.04	ALOGPS
logP	8.69	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	228.11 m³·mol⁻¹	ChemAxon
Polarizability	89.57 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

C15861

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene (NP0065677)

MOL for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)

3D MOL for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)

3D SDF for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)

3D-SDF for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)

PDB for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)

3D PDB for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)

SMILES for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)

INCHI for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)

Structure for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)

3D Structure for NP0065677 (1'-(beta-D-Glucopyranosyloxy)-1',2'-dihydro-beta,psi-carotene)