NP-MRD: Showing NP-Card for 1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol (NP0315336)

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Record Information

Version

2.0

Created at

2022-09-11 13:55:24 UTC

Updated at

2022-09-11 13:55:25 UTC

NP-MRD ID

NP0315336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol

Description

1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol 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. 1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol is found in Rosa foetida. 1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510222D          

 45 47  0  0  0  0            999 V2000
   -0.7612   -2.9684    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
   -1.9987   -2.2539    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
   -3.2362   -2.9684    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
   -4.4737   -3.6829    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
   -5.7112   -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
   -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
   -7.3612   -5.8263    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
   -8.5987   -6.5408    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
   -9.8362   -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
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   -3.2362   -4.3974    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
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    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  6 32  1  0  0  0  0
 33  2  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    3.3488   -2.9766   -3.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.6466   -2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9407   -0.4950   -1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0237   -0.8165    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9896   -1.0510    1.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4096   -2.4107    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6834   -1.1724    2.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.9800   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -0.8247   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7818    1.0721    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641    0.9225   -0.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2 28  1  0
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 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 37 35  1  0
 25 16  1  0
 43 35  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  1
 41 95  1  0
 42 96  1  0
 42 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  6
 23 74  1  0
 24 75  1  0
 24 76  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
M  END


  Mrv1533004241510222D          

 45 47  0  0  0  0            999 V2000
   -0.7612   -2.9684    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
   -1.9987   -2.2539    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
   -3.2362   -2.9684    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
   -4.4737   -3.6829    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
   -5.7112   -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
   -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
   -7.3612   -5.8263    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
   -8.5987   -6.5408    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
   -9.8362   -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
  -11.0737   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2984   -8.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7057   -7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0737   -6.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1182   -6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4809   -7.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6242   -8.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3994   -8.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9922   -9.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2169   -8.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9079   -9.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4100   -8.9537    0.0000 O   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
   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  6 32  1  0  0  0  0
 33  2  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1(O)C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3

> <INCHI_KEY>
IHFACKVTKFGBBA-UHFFFAOYSA-N

> <FORMULA>
C40H58O5

> <MOLECULAR_WEIGHT>
618.899

> <EXACT_MASS>
618.428424968

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.02096178825259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.095757538333334

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.381302669101725

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.903874118769682

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737440620218127

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
195.83710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.421  -5.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.731  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.501  -5.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.041  -5.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.811  -6.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.351  -6.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.121  -8.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.661  -8.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.431  -9.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.971  -9.542   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.741  -8.208   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.741 -10.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.281 -10.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.051 -12.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.591 -12.209   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.361 -10.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.361 -13.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -19.901 -13.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -20.671 -14.877   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -19.224 -15.404   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -21.851 -13.887   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.671 -12.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -22.621 -12.553   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -23.298 -14.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -23.565 -15.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -25.012 -16.457   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -22.385 -16.920   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.938 -16.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.361 -17.821   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -19.432 -16.714   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.041  -8.208   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   20   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6                                                            
CONECT   33    2   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   43                                             
CONECT   36   35   37                                                       
CONECT   37   36   35   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   35   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₅

Average Mass

618.8990 Da

Monoisotopic Mass

618.42842 Da

IUPAC Name

1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol

Traditional Name

1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1(O)C(C)(C)CC(O)CC1(C)O

InChI Identifier

InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3

InChI Key

IHFACKVTKFGBBA-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
Rosa foetida	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
Cyclohexanol
Oxepane
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
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	7.06	ALOGPS
logP	6.1	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.84 m³·mol⁻¹	ChemAxon
Polarizability	75.02 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol (NP0315336)

MOL for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)

3D MOL for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)

3D SDF for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)

3D-SDF for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)

PDB for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)

3D PDB for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)

SMILES for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)

INCHI for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)

Structure for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)

3D Structure for NP0315336 (1-(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-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol)