NP-MRD: Showing NP-Card for (4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate (NP0323107)

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Record Information

Version

2.0

Created at

2022-09-12 02:19:37 UTC

Updated at

2022-09-12 02:19:37 UTC

NP-MRD ID

NP0323107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

Description

(4R)-5-hydroxy-4-{3-[(1R,6R)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on (4R)-5-hydroxy-4-{3-[(1R,6R)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204192D          

 30 31  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122204192D          

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M  END
> <DATABASE_ID>
NP0323107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CCCC(C)(C)[C@@H]1CCC[C@@H](CO)CCCOC(=O)C1=C(C)C=CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-20-11-8-16-26(3,4)23(20)15-7-13-22(19-28)14-10-18-30-25(29)24-21(2)12-9-17-27(24,5)6/h9,12,20,22-23,28H,7-8,10-11,13-19H2,1-6H3/t20-,22-,23-/m1/s1

> <INCHI_KEY>
ONSSRTRCPXQQTE-YMPZKCBVSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.662

> <EXACT_MASS>
418.344695341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.51843011178346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-5-hydroxy-4-{3-[(1R,6R)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

> <JCHEM_LOGP>
7.094398475333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.681509305088912

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6259054879275374

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
127.31379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-5-hydroxy-4-{3-[(1R,6R)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

> <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      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001 -13.090   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.059 -12.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.613 -12.910   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.679 -12.730   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.658 -12.730   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    3   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    2                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
(4R)-5-Hydroxy-4-{3-[(1R,6R)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid	Generator

Chemical Formula

C₂₇H₄₆O₃

Average Mass

418.6620 Da

Monoisotopic Mass

418.34470 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CCCC(C)(C)[C@@H]1CCC[C@@H](CO)CCCOC(=O)C1=C(C)C=CCC1(C)C

InChI Identifier

InChI=1S/C27H46O3/c1-20-11-8-16-26(3,4)23(20)15-7-13-22(19-28)14-10-18-30-25(29)24-21(2)12-9-17-27(24,5)6/h9,12,20,22-23,28H,7-8,10-11,13-19H2,1-6H3/t20-,22-,23-/m1/s1

InChI Key

ONSSRTRCPXQQTE-YMPZKCBVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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

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

163087348

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate (NP0323107)

MOL for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)

3D MOL for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)

3D SDF for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)

3D-SDF for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)

PDB for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)

3D PDB for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)

SMILES for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)

INCHI for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)

Structure for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)

3D Structure for NP0323107 ((4r)-5-hydroxy-4-{3-[(1r,6r)-2,2,6-trimethylcyclohexyl]propyl}pentyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate)