NP-MRD: Showing NP-Card for 7,8-dihydrodiadinoxanthin (NP0035262)

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Record Information

Version

2.0

Created at

2021-06-20 18:45:24 UTC

Updated at

2021-06-30 00:06:09 UTC

NP-MRD ID

NP0035262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,8-dihydrodiadinoxanthin

Provided By

JEOL Database JEOL Logo

Description

(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]Heptan-3-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7,8-dihydrodiadinoxanthin is found in Acanthaster planci. 7,8-dihydrodiadinoxanthin was first documented in 2010 (Maoka, T., et al.). Based on a literature review very few articles have been published on (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]Heptan-3-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120453D          

 99101  0  0  0  0            999 V2000
   -8.6643   -7.2444   -8.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9629   -6.3094   -9.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   -5.4730   -9.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -5.4744   -8.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -5.4635   -6.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -5.4543   -5.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -6.6348   -4.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -4.3960   -5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -4.1664   -4.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -3.0674   -3.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -2.7422   -2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -3.7343   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.5834   -2.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -1.0620   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    0.1108   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    0.6321   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    1.7913   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    2.7848   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    2.1163    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2154    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    3.4421    2.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    4.5141    3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    5.7287    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    4.5700    4.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7132    4.3055    4.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3576    4.4358    5.8143 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4667    4.1164    6.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    3.1763    6.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0381    1.8275    6.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    3.1480    7.8723 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4614    4.3137    7.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5980    4.0150    7.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    5.6403    7.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2377    5.6671    6.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4021    6.9596    5.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    5.7366    5.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999   -4.5098  -10.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8918   -5.0336  -10.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1540   -3.0884   -9.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454   -4.3768  -11.7535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6443   -5.7238  -12.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4203   -5.5350  -13.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5135   -6.3939  -11.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5093   -8.2832   -9.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3247   -7.1582   -7.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7408   -7.0412   -8.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491   -7.5572   -5.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9224   -6.7278   -4.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319   -6.5743   -3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -3.6117   -6.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -4.9216   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -2.3297   -4.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -3.8680   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -3.4370   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -4.7057   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.9402   -3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.6474   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    0.6966   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.0111    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.9183   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    3.7560   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.4887   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.3792    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    3.9698    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    2.6392    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    6.6401    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    5.7672    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    5.7627    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    3.8403    5.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    5.5490    4.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    3.3086    4.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9941    3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    1.3324    5.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292    1.1918    7.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    1.8849    5.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449    2.2070    7.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    3.1452    8.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8357    4.3959    8.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2323    4.7443    7.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240    5.8630    8.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626    6.4432    7.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    7.8444    6.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    6.9469    6.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    7.0901    4.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617    6.4458    5.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0343    6.0724    4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8547    4.7596    4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -5.0333   -9.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226   -6.0592  -11.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -4.4060  -11.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619   -2.3912  -10.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200   -2.6995   -9.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4636   -3.0643   -9.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0140   -3.7259  -11.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5723   -3.8739  -12.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049   -6.3776  -12.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447   -5.1193  -14.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5197   -5.9538  -11.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6470   -7.4451  -11.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 40  1  0  0  0  0
 26 25  1  6  0  0  0
 37 39  1  1  0  0  0
 25 24  1  0  0  0  0
 33 31  1  0  0  0  0
 24 22  1  0  0  0  0
 40 41  1  0  0  0  0
  5  4  3  0  0  0  0
 41 43  1  0  0  0  0
 15 14  2  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  2  3  2  0  0  0  0
 13 11  2  0  0  0  0
 41 42  1  0  0  0  0
 11 10  1  0  0  0  0
 33 34  1  0  0  0  0
 10  9  2  0  0  0  0
 31 30  1  0  0  0  0
  9  8  1  0  0  0  0
 30 28  1  0  0  0  0
  8  6  2  0  0  0  0
 28 26  1  0  0  0  0
  6  7  1  0  0  0  0
 26 34  1  0  0  0  0
 11 12  1  0  0  0  0
  2 43  1  0  0  0  0
 22 21  2  0  0  0  0
 28 29  1  6  0  0  0
 21 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 19  2  0  0  0  0
 34 35  1  1  0  0  0
 19 17  1  0  0  0  0
  3 37  1  0  0  0  0
 17 16  2  0  0  0  0
 31 32  1  0  0  0  0
 22 23  1  0  0  0  0
 37 38  1  0  0  0  0
 17 18  1  0  0  0  0
 16 15  1  0  0  0  0
  6  5  1  0  0  0  0
 34 36  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 96  1  6  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 42 97  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 31 78  1  1  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 32 79  1  0  0  0  0
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 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   -8.6643   -7.2444   -8.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9629   -6.3094   -9.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   -5.4730   -9.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -5.4744   -8.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -5.4635   -6.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -5.4543   -5.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -6.6348   -4.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -4.3960   -5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -4.1664   -4.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -3.0674   -3.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -2.7422   -2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -3.7343   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.5834   -2.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -1.0620   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    0.1108   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    0.6321   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    1.7913   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    2.7848   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    2.1163    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2154    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    3.4421    2.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    4.5141    3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    5.7287    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    4.5700    4.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    4.3055    4.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    4.4358    5.8143 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4667    4.1164    6.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    3.1763    6.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0381    1.8275    6.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    3.1480    7.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614    4.3137    7.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5980    4.0150    7.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    5.6403    7.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377    5.6671    6.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4021    6.9596    5.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    5.7366    5.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999   -4.5098  -10.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8918   -5.0336  -10.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1540   -3.0884   -9.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454   -4.3768  -11.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120453D          

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  6  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C(=C(C#C\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23O[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,34-35,41-42H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1

> <INCHI_KEY>
ZEAOYWXYYYBCAG-IITUTDOMSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.885

> <EXACT_MASS>
584.422945663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.2763800042309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
7.956695096333333

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.722741218451727

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.140926786101627

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1701139486934649

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
190.92110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydrodiadinoxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.664  -7.244  -8.829  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.963  -6.309  -9.786  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.951  -5.473  -9.452  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.445  -5.474  -8.109  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.007  -5.463  -6.991  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.486  -5.454  -5.657  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.834  -6.635  -4.791  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.734  -4.396  -5.293  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.102  -4.166  -4.009  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.372  -3.067  -3.750  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.694  -2.742  -2.490  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.820  -3.734  -1.359  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.003  -1.583  -2.419  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.263  -1.062  -1.287  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.608   0.111  -1.327  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.133   0.632  -0.195  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.822   1.791  -0.124  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.947   2.785  -1.253  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.501   2.116   1.136  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.231   3.215   1.394  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.868   3.442   2.676  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.599   4.514   3.043  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.868   5.729   2.193  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.201   4.570   4.439  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.713   4.306   4.437  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.358   4.436   5.814  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.467   4.116   6.897  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.533   3.176   6.696  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.038   1.827   6.255  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.481   3.148   7.872  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.461   4.314   7.924  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.598   4.015   7.118  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.821   5.640   7.522  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.238   5.667   6.080  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.402   6.960   5.952  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.387   5.737   5.050  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.300  -4.510 -10.463  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.892  -5.034 -10.820  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.154  -3.088  -9.873  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.145  -4.377 -11.754  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.644  -5.724 -12.257  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.420  -5.535 -13.440  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.514  -6.394 -11.194  0.00  0.00           C+0
HETATM   44  H   UNK     0      -8.509  -8.283  -9.139  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.325  -7.158  -7.794  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.741  -7.041  -8.831  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.449  -7.557  -5.240  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.922  -6.728  -4.702  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.432  -6.574  -3.778  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.569  -3.612  -6.034  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.235  -4.922  -3.243  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.260  -2.330  -4.545  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.872  -3.868  -1.083  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.295  -3.437  -0.450  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.408  -4.706  -1.655  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.980  -0.940  -3.300  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.241  -1.647  -0.374  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.630   0.697  -2.240  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.110  -0.011   0.686  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.999   2.918  -1.532  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.536   3.756  -0.957  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.420   2.489  -2.163  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.390   1.379   1.931  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.366   3.970   0.628  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.740   2.639   3.403  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.631   6.640   2.752  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.923   5.767   1.904  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.273   5.763   1.277  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.701   3.840   5.089  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.984   5.549   4.883  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.915   3.309   4.028  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.192   4.994   3.736  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.800   1.332   5.645  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.829   1.192   7.122  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.114   1.885   5.672  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.045   2.207   7.859  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.878   3.145   8.790  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.836   4.396   8.952  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.232   4.744   7.226  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.024   5.863   8.245  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.563   6.443   7.625  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.006   7.844   6.185  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.546   6.947   6.636  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.006   7.090   4.940  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.162   6.446   5.362  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.034   6.072   4.069  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.855   4.760   4.894  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.229  -5.033  -9.946  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.923  -6.059 -11.204  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.420  -4.406 -11.584  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.762  -2.391 -10.623  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.120  -2.700  -9.530  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.464  -3.064  -9.022  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.014  -3.726 -11.576  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.572  -3.874 -12.544  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.805  -6.378 -12.519  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.845  -5.119 -14.104  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.520  -5.954 -11.204  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.647  -7.445 -11.481  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   43                                                  
CONECT    3    2    4   37                                                  
CONECT    4    5    3                                                       
CONECT    5    4    6                                                       
CONECT    6    8    7    5                                                  
CONECT    7    6   47   48   49                                             
CONECT    8    9    6   50                                                  
CONECT    9   10    8   51                                                  
CONECT   10   11    9   52                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   53   54   55                                             
CONECT   13   14   11   56                                                  
CONECT   14   15   13   57                                                  
CONECT   15   14   16   58                                                  
CONECT   16   17   15   59                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   60   61   62                                             
CONECT   19   20   17   63                                                  
CONECT   20   21   19   64                                                  
CONECT   21   22   20   65                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   66   67   68                                             
CONECT   24   25   22   69   70                                             
CONECT   25   26   24   71   72                                             
CONECT   26   25   28   34   27                                             
CONECT   27   26   28                                                       
CONECT   28   30   26   29   27                                             
CONECT   29   28   73   74   75                                             
CONECT   30   31   28   76   77                                             
CONECT   31   33   30   32   78                                             
CONECT   32   31   79                                                       
CONECT   33   31   34   80   81                                             
CONECT   34   33   26   35   36                                             
CONECT   35   34   82   83   84                                             
CONECT   36   34   85   86   87                                             
CONECT   37   40   39    3   38                                             
CONECT   38   37   88   89   90                                             
CONECT   39   37   91   92   93                                             
CONECT   40   37   41   94   95                                             
CONECT   41   40   43   42   96                                             
CONECT   42   41   97                                                       
CONECT   43   41    2   98   99                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

RDKit          3D

99101  0  0  0  0  0  0  0  0999 V2000
   -8.6643   -7.2444   -8.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9629   -6.3094   -9.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   -5.4730   -9.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -5.4744   -8.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -5.4635   -6.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -5.4543   -5.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -6.6348   -4.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -4.3960   -5.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -4.1664   -4.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -3.0674   -3.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -2.7422   -2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -3.7343   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.5834   -2.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -1.0620   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    0.1108   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    0.6321   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    1.7913   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    2.7848   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    2.1163    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2154    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    3.4421    2.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    4.5141    3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    5.7287    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    4.5700    4.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    4.3055    4.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    4.4358    5.8143 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4667    4.1164    6.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    3.1763    6.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0381    1.8275    6.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    3.1480    7.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614    4.3137    7.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5980    4.0150    7.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    5.6403    7.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377    5.6671    6.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4021    6.9596    5.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    5.7366    5.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999   -4.5098  -10.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8918   -5.0336  -10.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1540   -3.0884   -9.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454   -4.3768  -11.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   -5.7238  -12.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4203   -5.5350  -13.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5135   -6.3939  -11.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5093   -8.2832   -9.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3247   -7.1582   -7.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7408   -7.0412   -8.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491   -7.5572   -5.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9224   -6.7278   -4.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319   -6.5743   -3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -3.6117   -6.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -4.9216   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -2.3297   -4.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -3.8680   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -3.4370   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -4.7057   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.9402   -3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.6474   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    0.6966   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.0111    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.9183   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    3.7560   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.4887   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.3792    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    3.9698    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    2.6392    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    6.6401    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    5.7672    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    5.7627    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    3.8403    5.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    5.5490    4.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    3.3086    4.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9941    3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    1.3324    5.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292    1.1918    7.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    1.8849    5.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449    2.2070    7.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    3.1452    8.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8357    4.3959    8.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2323    4.7443    7.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240    5.8630    8.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626    6.4432    7.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    7.8444    6.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    6.9469    6.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    7.0901    4.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617    6.4458    5.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0343    6.0724    4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8547    4.7596    4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -5.0333   -9.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226   -6.0592  -11.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -4.4060  -11.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619   -2.3912  -10.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200   -2.6995   -9.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4636   -3.0643   -9.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0140   -3.7259  -11.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5723   -3.8739  -12.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049   -6.3776  -12.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447   -5.1193  -14.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5197   -5.9538  -11.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6470   -7.4451  -11.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 40  1  0
 26 25  1  6
 37 39  1  1
 25 24  1  0
 33 31  1  0
 24 22  1  0
 40 41  1  0
  5  4  3  0
 41 43  1  0
 15 14  2  0
  2  1  1  0
 14 13  1  0
  2  3  2  0
 13 11  2  0
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 33 34  1  0
 10  9  2  0
 31 30  1  0
  9  8  1  0
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  8  6  2  0
 28 26  1  0
  6  7  1  0
 26 34  1  0
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  2 43  1  0
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 23 67  1  0
 23 68  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₃

Average Mass

584.8850 Da

Monoisotopic Mass

584.42295 Da

IUPAC Name

Traditional Name

7,8-dihydrodiadinoxanthin

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C(=C(C#C\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23O[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,34-35,41-42H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1

InChI Key

ZEAOYWXYYYBCAG-IITUTDOMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acanthaster planci	JEOL database	Maoka, T., et al, J. Nat. Prod. 73, 675 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxepane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.08	ALOGPS
logP	7.96	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	190.92 m³·mol⁻¹	ChemAxon
Polarizability	75.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46210888

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maoka, T., et al. (2010). Maoka, T., et al, J. Nat. Prod. 73, 675 (2010). J. Nat. Prod..

Showing NP-Card for 7,8-dihydrodiadinoxanthin (NP0035262)

MOL for NP0035262 (7,8-dihydrodiadinoxanthin)

3D MOL for NP0035262 (7,8-dihydrodiadinoxanthin)

3D SDF for NP0035262 (7,8-dihydrodiadinoxanthin)

3D-SDF for NP0035262 (7,8-dihydrodiadinoxanthin)

PDB for NP0035262 (7,8-dihydrodiadinoxanthin)

3D PDB for NP0035262 (7,8-dihydrodiadinoxanthin)

SMILES for NP0035262 (7,8-dihydrodiadinoxanthin)

INCHI for NP0035262 (7,8-dihydrodiadinoxanthin)

Structure for NP0035262 (7,8-dihydrodiadinoxanthin)

3D Structure for NP0035262 (7,8-dihydrodiadinoxanthin)