NP-MRD: Showing NP-Card for (1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate (NP0157803)

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Record Information

Version

2.0

Created at

2022-09-02 15:16:44 UTC

Updated at

2022-09-02 15:16:44 UTC

NP-MRD ID

NP0157803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

Description

Halocynthiaxanthin 3'-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate is found in Magallana gigas and Meretrix petechialis. (1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate was first documented in 2010 (PMID: 20397729). Based on a literature review very few articles have been published on Halocynthiaxanthin 3'-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217162D          

 47 49  0  0  1  0            999 V2000
  -11.8987  -12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862  -11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612  -11.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987  -10.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862  -10.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8987   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2487   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4237   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2487   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167   -8.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167   -9.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612  -10.1131    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   13.8335    3.1982   -3.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931    2.0356   -2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6222    1.8132   -2.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5696    1.1917   -1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9940    0.0969   -0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3163   -1.1815   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8371   -1.0656   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9669   -1.8127   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3257   -0.3330   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9102   -0.2305    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -0.0946    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391    0.1259    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085    1.2646    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512   -0.5505   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -0.2057    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -0.8011   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.3917    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.6894    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.0173   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.5325    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -1.1021   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -0.5729    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -1.0180   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -2.1194   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -0.3645    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -0.6768   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9112    0.0664    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1910   -0.1630    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5100   -1.2189   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1527    0.6380    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6436    1.5546    1.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5855    0.6921    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4486   -0.2776    0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4878   -1.6321    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4612   -0.9458    1.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2109   -0.8542    2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8762   -0.8238    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1531    0.6334    0.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7923    1.3611    1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3189    1.0721   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1376    0.1488   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5226   -1.0347   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1594    0.9832   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1454    0.4637    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539   -0.0787    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5987    1.8778    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6129    0.3577    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222    3.9047   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9829    2.8924   -3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088    3.6729   -3.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0750   -0.0733   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5573   -1.3273   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7022   -2.0535   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -1.3016   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568   -2.8488   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9200   -1.9282   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    0.9245    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    2.0100    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076    1.7672    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -1.3523   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    0.6332    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991   -1.6357   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    1.1229    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6741    0.2442    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.8096   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.2774    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1789    0.2618    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552   -1.7642   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -2.7467   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -2.8071   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485    0.4520    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112   -1.4621   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6124    0.8552    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5345   -1.1953   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7766   -1.2443   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738   -2.2287   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9682    1.7364    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9085   -1.6226    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2258   -1.5298   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2307    0.7742    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4830    1.5700   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2170    0.7020    2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4666   -1.0045    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -0.2449    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8094    2.4477    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4969    1.7994    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721    2.4641   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0148   -0.4789    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0604    1.3399    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
  9 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47  5  1  0
 35 33  1  0
 41 33  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  1
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 32 79  1  0
 32 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  6
 39 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
M  END


  Mrv1652309022217162D          

 47 49  0  0  1  0            999 V2000
  -11.8987  -12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862  -11.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612  -11.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987  -10.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862  -10.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8987   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2487   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4237   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2487   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167   -8.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167   -9.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612  -10.1131    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CC(C)=C(C#C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1

> <INCHI_KEY>
ZXBKJGIDFYDFMF-KCMHMNNUSA-N

> <FORMULA>
C42H56O5

> <MOLECULAR_WEIGHT>
640.905

> <EXACT_MASS>
640.412774903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.29110564586878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
7.886444605333334

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.189965501167777

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.091566251390308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737175756069491

> <JCHEM_POLAR_SURFACE_AREA>
76.13000000000001

> <JCHEM_REFRACTIVITY>
200.61180000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -22.211 -22.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.441 -21.545   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -19.901 -21.545   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -22.211 -20.212   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -21.441 -18.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.211 -17.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.441 -16.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.211 -14.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.901 -16.210   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.131 -14.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.361 -13.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.591 -12.209   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.361 -10.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.051 -12.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.281 -10.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.741 -10.876   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.971  -9.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.741  -8.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.431  -9.542   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.661  -8.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.121  -8.208   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.351  -6.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.811  -6.875   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.041  -8.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.041  -5.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.501  -5.541   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.731  -4.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.421  -5.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.191  -1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -19.131 -17.544   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.951 -16.554   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.951 -18.534   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -19.901 -18.878   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35   41                                             
CONECT   34   33   35                                                       
CONECT   35   34   33   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   33   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    9   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44    5                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
Halocynthiaxanthin 3'-acetic acid	Generator

Chemical Formula

C₄₂H₅₆O₅

Average Mass

640.9050 Da

Monoisotopic Mass

640.41277 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC(C)=C(C#C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C1

InChI Identifier

InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1

InChI Key

ZXBKJGIDFYDFMF-KCMHMNNUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Magallana gigas	LOTUS Database	35616633
Meretrix petechialis	LOTUS Database	35616633

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
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
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

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

24607920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134785909

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maoka T, Akimoto N, Murakoshi M, Sugiyama K, Nishino H: Carotenoids in clams, Ruditapes philippinarum and Meretrix petechialis. J Agric Food Chem. 2010 May 12;58(9):5784-8. doi: 10.1021/jf1006243. [PubMed:20397729 ]
LOTUS database [Link]

Showing NP-Card for (1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate (NP0157803)

MOL for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D MOL for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D SDF for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D-SDF for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

PDB for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D PDB for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

SMILES for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

INCHI for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

Structure for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D Structure for NP0157803 ((1r)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)