NP-MRD: Showing NP-Card for (4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate (NP0323282)

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Record Information

Version

2.0

Created at

2022-09-12 02:36:22 UTC

Updated at

2022-09-12 02:36:22 UTC

NP-MRD ID

NP0323282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

Description

Tobiraxanthin D belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. (4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate is found in Pittosporum tobira. Based on a literature review very few articles have been published on Tobiraxanthin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204362D          

 59 59  0  0  1  0            999 V2000
   -4.9810  -14.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665  -14.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521  -14.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376  -14.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231  -14.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086  -14.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942  -14.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203  -14.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348  -14.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492  -14.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637  -14.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782  -14.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782  -15.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926  -14.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926  -13.3987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3071  -12.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216  -13.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361  -12.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216  -14.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782  -12.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782  -12.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032  -12.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532  -12.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782  -11.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926  -10.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637  -10.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637  -10.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -9.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348  -10.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -8.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -8.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -7.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -7.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -7.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -6.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -5.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -4.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -2.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665    0.2138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5487   -0.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612    1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309    1.7643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1130    2.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    0.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9516    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    0.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 48 47  1  6  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  1  0  0  0
M  END

     RDKit          3D

139139  0  0  0  0  0  0  0  0999 V2000
   17.8462    3.4660   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3042    2.0905   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9307    2.1573   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9295    2.8387   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7930    2.1127    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4456    0.6981    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2469    0.2857   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9059    0.6618   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254    2.0359    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9711    2.1513    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3577    1.6200    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201    0.1635    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9224   -0.3418    2.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6548   -0.7459    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -2.0947    1.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0936   -2.8955   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946   -2.7708   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4131   -3.3489   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1885   -2.2085    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329   -2.4921    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052   -3.9491    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -4.7118    2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -4.5344    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689   -4.2472    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -4.9098    3.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -3.9263    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -3.2549    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -3.1001    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -3.9094    2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -2.3477    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -2.2300    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.4229   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -1.3595   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -2.2968    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -0.4743   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4268   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496    0.5563   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    0.5199   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563    1.4201   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    2.5989   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5555    1.2274   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5053    2.0947   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8366    1.6836   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9040    2.4504   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7963    3.8208   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1918    1.7397   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2984    1.5135   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7299    1.2019   -0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.2918    1.0470   -2.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4442    2.4256   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2543    3.5336   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8288    2.9651    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.3564    0.8402    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8479   -0.6102    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3967   -1.1088   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2152    4.0530   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8387    3.3780   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9857    3.9649   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9510    1.6366   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3415    1.4793   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5947    1.0717   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442    2.6447   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2370    3.9052   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9749    2.9163   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    2.1211    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1706    2.6094    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3209    0.2655    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355    0.0774   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3334   -0.8802   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3545    0.5025   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8180    0.3179    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1733    0.0554   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539    2.4624   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0075    2.7776    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4683    1.6144   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6483    3.2192    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719    1.9884    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    2.0968    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -2.2954    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834   -2.5294   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163   -3.9996    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282   -2.9939   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2565   -4.4653   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5033   -3.2106   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -2.0408    2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -1.9703    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2003   -5.6122    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -5.0744    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254   -4.1476    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -3.8022   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -5.4785    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0323282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)O[C@H](CC(C)=O)CC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C52H80O7/c1-12-13-14-15-16-17-18-19-20-31-48(56)59-46(36-44(6)53)39-49(7,8)47(55)33-32-42(4)29-23-27-40(2)25-21-22-26-41(3)28-24-30-43(5)34-35-52(58)50(9,10)37-45(54)38-51(52,11)57/h21-30,32-35,45-46,54,57-58H,12-20,31,36-39H2,1-11H3/b22-21+,27-23+,28-24+,33-32+,35-34+,40-25+,41-26+,42-29+,43-30+/t45-,46+,51+,52-/m0/s1

> <INCHI_KEY>
VRHQTSLWXUQBEE-ZCBWKOSBSA-N

> <FORMULA>
C52H80O7

> <MOLECULAR_WEIGHT>
817.205

> <EXACT_MASS>
816.590404916

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
101.00701666829333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

> <JCHEM_LOGP>
11.426374931999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.461459525839853

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906404087650571

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737440620218127

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
254.79140000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.298 -26.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.964 -27.321   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.631 -26.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.297 -27.321   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.963 -26.551   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.629 -27.321   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.296 -26.551   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.038 -27.321   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.372 -26.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.705 -27.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.039 -26.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.373 -27.321   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.373 -28.861   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.706 -26.551   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.706 -25.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.040 -24.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.374 -25.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.707 -24.241   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.374 -26.551   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.373 -24.241   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.373 -22.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.913 -22.701   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.833 -22.701   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.373 -21.161   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.706 -20.391   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.039 -20.391   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.039 -18.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.705 -18.081   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.372 -18.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.705 -16.541   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.372 -15.771   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.372 -14.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.038 -13.461   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.296 -14.231   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.038 -11.921   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.296 -11.151   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.296  -9.611   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.629  -8.841   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.629  -7.301   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.296  -6.531   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.963  -6.531   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.963  -4.991   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.297  -4.221   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.297  -2.681   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.963  -1.911   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.631  -1.911   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.631  -0.371   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.964   0.399   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.491  -1.048   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.481   0.667   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.481  -0.873   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.997   0.399   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.008   2.114   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.018   3.293   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.544   4.741   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.501   3.026   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.974   1.579   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.510   2.055   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.761   0.631   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   57                                             
CONECT   49   48                                                            
CONECT   50   48   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   48   58   59                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₀O₇

Average Mass

817.2050 Da

Monoisotopic Mass

816.59040 Da

IUPAC Name

(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

Traditional Name

(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)O[C@H](CC(C)=O)CC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O

InChI Identifier

InChI=1S/C52H80O7/c1-12-13-14-15-16-17-18-19-20-31-48(56)59-46(36-44(6)53)39-49(7,8)47(55)33-32-42(4)29-23-27-40(2)25-21-22-26-41(3)28-24-30-43(5)34-35-52(58)50(9,10)37-45(54)38-51(52,11)57/h21-30,32-35,45-46,54,57-58H,12-20,31,36-39H2,1-11H3/b22-21+,27-23+,28-24+,33-32+,35-34+,40-25+,41-26+,42-29+,43-30+/t45-,46+,51+,52-/m0/s1

InChI Key

VRHQTSLWXUQBEE-ZCBWKOSBSA-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
Pittosporum tobira	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Fatty alcohol ester
Fatty acid ester
Cyclohexanol
Fatty acyl
Cyclitol or derivatives
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	11.43	ChemAxon
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	254.79 m³·mol⁻¹	ChemAxon
Polarizability	101.01 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101183208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate (NP0323282)

MOL for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D MOL for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D SDF for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D-SDF for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

PDB for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D PDB for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

SMILES for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

INCHI for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

Structure for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D Structure for NP0323282 ((4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1s,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)