NP-MRD: Showing NP-Card for (all E)-celaxanthin (NP0038241)

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Record Information

Version

2.0

Created at

2021-06-20 20:58:52 UTC

Updated at

2021-06-30 00:10:55 UTC

NP-MRD ID

NP0038241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(all E)-celaxanthin

Provided By

JEOL Database JEOL Logo

Description

Celaxanthin 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. (all E)-celaxanthin is found in Celastrus orbiculatus. (all E)-celaxanthin was first documented in 2009 (PMID: 19467553). Celaxanthin is a strongly basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122583D          

 95 95  0  0  0  0            999 V2000
   14.1639  -10.0259   -6.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9212   -9.4593   -4.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0047   -9.7925   -3.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8136   -8.7317   -4.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4302   -8.1194   -3.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975   -7.4091   -3.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212   -6.7522   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821   -6.8795   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509   -6.0796   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -5.3609   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -4.7233   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -3.9718   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764   -3.8992    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -3.3959   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -2.6127    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -2.0844   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.2813    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.0128    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.8350    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.0327    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    0.3578   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    1.1600    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    1.6064   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    1.3383   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    2.4094    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    2.9374    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5185    3.7204    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6854    4.2962    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866    4.2268   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    5.0463    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6023    5.6802    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2869    6.3926    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7848    7.5375    2.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5520    8.2516    2.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4380    8.2516    4.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5048    7.4341    4.8722 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2940    8.3099    5.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3969    6.7267    3.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6019    5.7522    2.9546 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5436    5.3692    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2745    4.4697    3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1020   -9.6370   -6.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3643   -9.7717   -6.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -11.1179   -6.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8335   -9.3845   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948  -10.8791   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9654   -9.4006   -4.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146   -8.5731   -5.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0963   -8.2518   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533   -7.2982   -3.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766   -6.3710    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003   -7.9330   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739   -6.4492   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123   -6.0543   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -5.3488    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595   -4.7558   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -3.4204    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -4.9042    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782   -3.3277    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -3.5144   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -2.4585    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -2.2590   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -0.4704    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.4110    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.9541    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -1.0901   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    0.2603    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    0.0648   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    1.4151    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    0.7955   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    2.2796   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.7368   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    2.5843    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    2.7833   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    3.8392    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2699    3.7443   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4028    5.2330   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6865    3.6607   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753    5.0852    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1208    5.6689    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7441    8.1677    3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1838    7.8726    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707    9.3146    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8740    9.1919    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6755    8.5421    4.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0291    6.7127    5.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9581    7.7665    6.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2047    6.1988    4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9059    7.4871    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1284    4.5657    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7383    6.2288    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5094    5.0125    2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5652    4.6638    4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1797    4.0397    4.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8331    3.6974    3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 35 33  1  0  0  0  0
 21 20  2  0  0  0  0
 33 32  2  0  0  0  0
 20 19  1  0  0  0  0
 32 39  1  0  0  0  0
 19 17  2  0  0  0  0
 38 36  1  0  0  0  0
 17 16  1  0  0  0  0
 32 31  1  0  0  0  0
 16 15  2  0  0  0  0
  6  5  2  0  0  0  0
 15 14  1  0  0  0  0
 31 30  2  0  0  0  0
 14 12  2  0  0  0  0
  4  2  2  0  0  0  0
 12 11  1  0  0  0  0
 30 28  1  0  0  0  0
 11 10  2  0  0  0  0
 33 34  1  0  0  0  0
 28 27  2  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
 27 26  1  0  0  0  0
 39 40  1  6  0  0  0
  5  4  1  0  0  0  0
 39 41  1  0  0  0  0
 26 25  2  0  0  0  0
 10  9  1  0  0  0  0
  2  3  1  0  0  0  0
  9  7  2  0  0  0  0
  7  6  1  0  0  0  0
 25 23  1  0  0  0  0
 17 18  1  0  0  0  0
 38 39  1  0  0  0  0
 12 13  1  0  0  0  0
 23 22  2  0  0  0  0
 36 37  1  0  0  0  0
 36 35  1  0  0  0  0
  7  8  1  0  0  0  0
  6 50  1  0  0  0  0
  5 49  1  0  0  0  0
  4 48  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 36 86  1  1  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 31 80  1  0  0  0  0
 30 79  1  0  0  0  0
 27 75  1  0  0  0  0
 26 74  1  0  0  0  0
 25 73  1  0  0  0  0
 22 69  1  0  0  0  0
 21 68  1  0  0  0  0
 20 67  1  0  0  0  0
 19 66  1  0  0  0  0
 16 62  1  0  0  0  0
 15 61  1  0  0  0  0
 14 60  1  0  0  0  0
 11 56  1  0  0  0  0
 10 55  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
  9 54  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 37 87  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
M  END

     RDKit          3D

 95 95  0  0  0  0  0  0  0  0999 V2000
   14.1639  -10.0259   -6.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9212   -9.4593   -4.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0047   -9.7925   -3.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8136   -8.7317   -4.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4302   -8.1194   -3.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975   -7.4091   -3.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212   -6.7522   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821   -6.8795   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509   -6.0796   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -5.3609   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -4.7233   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -3.9718   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764   -3.8992    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -3.3959   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -2.6127    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -2.0844   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.2813    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.0128    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.8350    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.0327    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    0.3578   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    1.1600    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    1.6064   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    1.3383   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    2.4094    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    2.9374    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5185    3.7204    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6854    4.2962    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866    4.2268   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    5.0463    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6023    5.6802    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2869    6.3926    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7848    7.5375    2.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5520    8.2516    2.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4380    8.2516    4.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5048    7.4341    4.8722 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2940    8.3099    5.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3969    6.7267    3.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6019    5.7522    2.9546 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5436    5.3692    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2745    4.4697    3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1020   -9.6370   -6.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3643   -9.7717   -6.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -11.1179   -6.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8335   -9.3845   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948  -10.8791   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9654   -9.4006   -4.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146   -8.5731   -5.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0963   -8.2518   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533   -7.2982   -3.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122583D          

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 13 59  1  0  0  0  0
 37 87  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C(=C(\C([H])=C(/[H])\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])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])/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/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1

> <INCHI_KEY>
YYAZSYBBIFIQJT-COVUSDHRSA-N

> <FORMULA>
C40H54O

> <MOLECULAR_WEIGHT>
550.871

> <EXACT_MASS>
550.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.09871409556843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
9.779316276

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
197.49500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 95  0  0  0  0  0  0  0  0999 V2000
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  8 53  1  0
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      14.164 -10.026  -6.123  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.921  -9.459  -4.746  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.005  -9.793  -3.756  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.814  -8.732  -4.501  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.430  -8.119  -3.245  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.297  -7.409  -3.104  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.821  -6.752  -1.881  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.682  -6.880  -0.648  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.651  -6.080  -1.934  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.992  -5.361  -0.859  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.821  -4.723  -1.028  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.076  -3.972  -0.011  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.676  -3.899   1.372  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.909  -3.396  -0.372  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.013  -2.613   0.458  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.869  -2.084  -0.012  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.900  -1.281   0.742  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.204  -1.013   2.196  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.802  -0.835   0.094  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.721  -0.033   0.632  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.330   0.358  -0.108  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.411   1.160   0.431  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.509   1.606  -0.218  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.814   1.338  -1.671  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.479   2.409   0.536  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.623   2.937   0.066  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.519   3.720   0.897  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.685   4.296   0.535  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.287   4.227  -0.847  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.429   5.046   1.551  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.602   5.680   1.383  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.287   6.393   2.459  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.785   7.537   2.983  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.552   8.252   2.480  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.438   8.252   4.147  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.505   7.434   4.872  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.294   8.310   5.677  0.00  0.00           O+0
HETATM   38  C   UNK     0     -11.397   6.727   3.862  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.602   5.752   2.955  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.544   5.369   1.789  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.274   4.470   3.753  0.00  0.00           C+0
HETATM   42  H   UNK     0      15.102  -9.637  -6.532  0.00  0.00           H+0
HETATM   43  H   UNK     0      13.364  -9.772  -6.826  0.00  0.00           H+0
HETATM   44  H   UNK     0      14.230 -11.118  -6.076  0.00  0.00           H+0
HETATM   45  H   UNK     0      14.834  -9.384  -2.758  0.00  0.00           H+0
HETATM   46  H   UNK     0      15.095 -10.879  -3.651  0.00  0.00           H+0
HETATM   47  H   UNK     0      15.965  -9.401  -4.106  0.00  0.00           H+0
HETATM   48  H   UNK     0      12.115  -8.573  -5.323  0.00  0.00           H+0
HETATM   49  H   UNK     0      13.096  -8.252  -2.400  0.00  0.00           H+0
HETATM   50  H   UNK     0      10.653  -7.298  -3.976  0.00  0.00           H+0
HETATM   51  H   UNK     0      11.277  -6.371   0.229  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.800  -7.933  -0.370  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.674  -6.449  -0.827  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.112  -6.054  -2.882  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.478  -5.349   0.109  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.359  -4.756  -2.016  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.662  -3.420   1.338  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.788  -4.904   1.795  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.078  -3.328   2.084  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.571  -3.514  -1.403  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.293  -2.458   1.493  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.618  -2.259  -1.059  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.151  -0.470   2.295  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.447  -0.411   2.702  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.278  -1.954   2.752  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.684  -1.090  -0.961  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.769   0.260   1.676  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.379   0.065  -1.152  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.293   1.415   1.485  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.761   0.796  -1.771  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.888   2.280  -2.228  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.057   0.737  -2.178  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.228   2.584   1.583  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.903   2.783  -0.969  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.182   3.839   1.927  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.270   3.744  -0.814  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.403   5.233  -1.266  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.686   3.661  -1.562  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.975   5.085   2.542  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.121   5.669   0.429  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.744   8.168   3.214  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.184   7.873   1.524  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.771   9.315   2.329  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.874   9.192   3.784  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.675   8.542   4.882  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.029   6.713   5.546  0.00  0.00           H+0
HETATM   87  H   UNK     0     -11.958   7.766   6.134  0.00  0.00           H+0
HETATM   88  H   UNK     0     -12.205   6.199   4.386  0.00  0.00           H+0
HETATM   89  H   UNK     0     -11.906   7.487   3.251  0.00  0.00           H+0
HETATM   90  H   UNK     0     -11.128   4.566   1.171  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.738   6.229   1.137  0.00  0.00           H+0
HETATM   92  H   UNK     0     -12.509   5.013   2.166  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.565   4.664   4.564  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.180   4.040   4.197  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.833   3.697   3.112  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   45   46   47                                             
CONECT    4    2    5   48                                                  
CONECT    5    6    4   49                                                  
CONECT    6    5    7   50                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   51   52   53                                             
CONECT    9   10    7   54                                                  
CONECT   10   11    9   55                                                  
CONECT   11   12   10   56                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   57   58   59                                             
CONECT   14   15   12   60                                                  
CONECT   15   16   14   61                                                  
CONECT   16   17   15   62                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   63   64   65                                             
CONECT   19   20   17   66                                                  
CONECT   20   21   19   67                                                  
CONECT   21   22   20   68                                                  
CONECT   22   21   23   69                                                  
CONECT   23   24   25   22                                                  
CONECT   24   23   70   71   72                                             
CONECT   25   26   23   73                                                  
CONECT   26   27   25   74                                                  
CONECT   27   28   26   75                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28   76   77   78                                             
CONECT   30   31   28   79                                                  
CONECT   31   32   30   80                                                  
CONECT   32   33   39   31                                                  
CONECT   33   35   32   34                                                  
CONECT   34   33   81   82   83                                             
CONECT   35   33   36   84   85                                             
CONECT   36   38   37   35   86                                             
CONECT   37   36   87                                                       
CONECT   38   36   39   88   89                                             
CONECT   39   32   40   41   38                                             
CONECT   40   39   90   91   92                                             
CONECT   41   39   93   94   95                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  190    0
END

RDKit          3D

95 95  0  0  0  0  0  0  0  0999 V2000
   14.1639  -10.0259   -6.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9212   -9.4593   -4.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0047   -9.7925   -3.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8136   -8.7317   -4.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4302   -8.1194   -3.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975   -7.4091   -3.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212   -6.7522   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821   -6.8795   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509   -6.0796   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -5.3609   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -4.7233   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -3.9718   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764   -3.8992    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -3.3959   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -2.6127    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -2.0844   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.2813    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.0128    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.8350    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.0327    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    0.3578   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    1.1600    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    1.6064   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    1.3383   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    2.4094    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    2.9374    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5185    3.7204    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6854    4.2962    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866    4.2268   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    5.0463    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6023    5.6802    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2869    6.3926    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7848    7.5375    2.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5520    8.2516    2.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4380    8.2516    4.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5048    7.4341    4.8722 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2940    8.3099    5.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3969    6.7267    3.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6019    5.7522    2.9546 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5436    5.3692    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2745    4.4697    3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1020   -9.6370   -6.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3643   -9.7717   -6.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -11.1179   -6.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8335   -9.3845   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948  -10.8791   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9654   -9.4006   -4.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146   -8.5731   -5.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0963   -8.2518   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533   -7.2982   -3.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766   -6.3710    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003   -7.9330   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739   -6.4492   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123   -6.0543   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -5.3488    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595   -4.7558   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -3.4204    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -4.9042    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782   -3.3277    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -3.5144   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -2.4585    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -2.2590   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -0.4704    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.4110    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.9541    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -1.0901   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    0.2603    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    0.0648   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    1.4151    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    0.7955   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    2.2796   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.7368   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    2.5843    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5652    4.6638    4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1797    4.0397    4.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8331    3.6974    3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 35 33  1  0
 21 20  2  0
 33 32  2  0
 20 19  1  0
 32 39  1  0
 19 17  2  0
 38 36  1  0
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 32 31  1  0
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  2  1  1  0
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  7  8  1  0
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 29 76  1  0
 29 77  1  0
 29 78  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
  9 54  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 37 87  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O

Average Mass

550.8710 Da

Monoisotopic Mass

550.41747 Da

IUPAC Name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C(=C(\C([H])=C(/[H])\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])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])/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/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1

InChI Key

YYAZSYBBIFIQJT-COVUSDHRSA-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
Celastrus orbiculatus	JEOL database	Maoka, T., Phytochem. 70, 920 (2009)

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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	8.79	ALOGPS
logP	9.78	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	197.5 m³·mol⁻¹	ChemAxon
Polarizability	75.1 Å³	ChemAxon
Number of Rings	1	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

29272851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89049130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maoka T: Sterically hindered carotenoids with 3Z, 5Z configuration from the seeds of oriental bitter sweet, Celastrus orbiculatus. Phytochemistry. 2009 May;70(7):920-3. doi: 10.1016/j.phytochem.2009.04.018. Epub 2009 May 23. [PubMed:19467553 ]
Maoka, T. (2009). Maoka, T., Phytochem. 70, 920 (2009). Phytochem..

Showing NP-Card for (all E)-celaxanthin (NP0038241)

MOL for NP0038241 ((all E)-celaxanthin)

3D MOL for NP0038241 ((all E)-celaxanthin)

3D SDF for NP0038241 ((all E)-celaxanthin)

3D-SDF for NP0038241 ((all E)-celaxanthin)

PDB for NP0038241 ((all E)-celaxanthin)

3D PDB for NP0038241 ((all E)-celaxanthin)

SMILES for NP0038241 ((all E)-celaxanthin)

INCHI for NP0038241 ((all E)-celaxanthin)

Structure for NP0038241 ((all E)-celaxanthin)

3D Structure for NP0038241 ((all E)-celaxanthin)