NP-MRD: Showing NP-Card for 3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate (NP0249085)

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Record Information

Version

2.0

Created at

2022-09-07 11:32:54 UTC

Updated at

2022-09-07 11:32:55 UTC

NP-MRD ID

NP0249085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

Description

3-Hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]Heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate 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. 3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate is found in Peridinium bipes. 3-Hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]Heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512572D          

 47 49  0  0  0  0            999 V2000
  -15.1987   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3737   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9612   -8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9612   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1362   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7237   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0419   -5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1234   -6.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -7.2552    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
   -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
   -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
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    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  0  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  0  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
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    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3612   -4.3974    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
  -11.8987   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1234   -8.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0419   -8.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7237   -7.9697    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
  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 24 22  1  4  0  0  0
 24 25  2  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 17 42  1  0  0  0  0
 13 43  1  0  0  0  0
 10 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

105107  0  0  0  0  0  0  0  0999 V2000
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   13.2526    1.7770    0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3783    0.9453    0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7618    1.9748   -0.6122 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5534    0.2237   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    0.5006   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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  6  7  1  0
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  7  9  1  0
  7 10  1  0
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 40 41  1  0
 41 42  1  0
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 47  5  1  0
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 41 33  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  6
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
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 17 66  1  0
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 23 73  1  0
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 30 80  1  0
 30 81  1  0
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 31 83  1  0
 32 84  1  0
 36 85  1  0
 36 86  1  0
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 37 88  1  0
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 39 91  1  0
 40 92  1  0
 40 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
M  END


  Mrv1533004171512572D          

 47 49  0  0  0  0            999 V2000
  -15.1987   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3737   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9612   -8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9612   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1362   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7237   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0419   -5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1234   -6.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -7.2552    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
   -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
   -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
    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  0  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  0  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  0  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
   -7.3612   -4.3974    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
  -11.8987   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1234   -8.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0419   -8.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7237   -7.9697    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
  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 24 22  1  4  0  0  0
 24 25  2  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 17 42  1  0  0  0  0
 13 43  1  0  0  0  0
 10 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>
NP0249085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O5/c1-30(18-14-20-32(3)22-23-37-38(6,7)28-36(46-34(5)43)29-40(37,10)45)16-12-13-17-31(2)19-15-21-33(4)24-25-42-39(8,9)26-35(44)27-41(42,11)47-42/h12-22,24-25,35-36,44-45H,26-29H2,1-11H3

> <INCHI_KEY>
PVNVIBOWBAPFOE-UHFFFAOYSA-N

> <FORMULA>
C42H58O5

> <MOLECULAR_WEIGHT>
642.921

> <EXACT_MASS>
642.428424968

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
77.69655373813299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
8.23

> <JCHEM_LOGP>
7.133063301333335

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.17545944738174

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03771946167576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
203.18260000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -28.371 -14.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -26.831 -14.877   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -26.061 -16.210   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -26.061 -13.543   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -24.521 -13.543   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.751 -12.209   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.211 -12.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.478 -10.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.764 -11.683   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.441 -13.543   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.901 -13.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.361 -13.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.591 -12.209   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     -11.431  -9.542   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.661  -8.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.121  -8.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.351  -6.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.811  -6.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.041  -8.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.041  -5.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.501  -5.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.731  -4.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.421  -5.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.741  -8.208   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.361 -10.876   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -22.211 -14.877   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.764 -15.404   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -22.478 -16.393   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -23.751 -14.877   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   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   39                                             
CONECT   32   31   33                                                       
CONECT   33   32   31   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   31   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   17                                                            
CONECT   43   13                                                            
CONECT   44   10   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
3-Hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetic acid	Generator

Chemical Formula

C₄₂H₅₈O₅

Average Mass

642.9210 Da

Monoisotopic Mass

642.42842 Da

IUPAC Name

3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

Traditional Name

3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1

InChI Identifier

InChI=1S/C42H58O5/c1-30(18-14-20-32(3)22-23-37-38(6,7)28-36(46-34(5)43)29-40(37,10)45)16-12-13-17-31(2)19-15-21-33(4)24-25-42-39(8,9)26-35(44)27-41(42,11)47-42/h12-22,24-25,35-36,44-45H,26-29H2,1-11H3

InChI Key

PVNVIBOWBAPFOE-UHFFFAOYSA-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
Peridinium bipes	LOTUS Database	35616633

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
Oxepane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.23	ALOGPS
logP	7.13	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	14.04	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	203.18 m³·mol⁻¹	ChemAxon
Polarizability	77.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

74052451

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate (NP0249085)

MOL for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D MOL for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D SDF for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D-SDF for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

PDB for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D PDB for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

SMILES for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

INCHI for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

Structure for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)

3D Structure for NP0249085 (3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate)