NP-MRD: Showing NP-Card for (4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid (NP0256328)

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Record Information

Version

2.0

Created at

2022-09-07 21:07:01 UTC

Updated at

2022-09-07 21:07:02 UTC

NP-MRD ID

NP0256328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid

Description

Aztequynol b belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thus, aztequynol b is considered to be a fatty acid. Based on a literature review very few articles have been published on Aztequynol b.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309072223072D          

 35 34  0  0  1  0            999 V2000
   14.1355   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645   -8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5645   -9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4237   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8526   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9973   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118   -5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407   -5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
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 31 32  3  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

     RDKit          3D

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M  END

  Mrv1652309072223072D          

 35 34  0  0  1  0            999 V2000
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   31.9973   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118   -5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407   -5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  3  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256328

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O3/c1-3-31(33)28-24-20-16-13-12-15-19-23-27-30(2)26-22-18-14-10-8-6-4-5-7-9-11-17-21-25-29-32(34)35/h1,17,21,30-31,33H,4-16,18-20,22-24,26-28H2,2H3,(H,34,35)/b21-17-/t30?,31-/m0/s1

> <INCHI_KEY>
MYMNWIAYDLJMQH-OKBGSMQMSA-N

> <FORMULA>
C32H54O3

> <MOLECULAR_WEIGHT>
486.781

> <EXACT_MASS>
486.407295599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.75333625164878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,29R)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid

> <JCHEM_LOGP>
10.908885390333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.049079248864903

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2439200489293576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7773327365467892

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
151.1541

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,29R)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      26.386 -15.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.720 -16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.054 -16.774   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      29.054 -18.314   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      30.387 -16.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.721 -16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.055 -16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.388 -16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.722 -16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.056 -16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.389 -16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.723 -16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.057 -16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.390 -16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.724 -16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.724 -14.464   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.058 -16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.392 -16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.725 -16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.059 -16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.393 -16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.726 -16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.060 -16.774   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      54.394 -16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      55.727 -16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      57.061 -16.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      58.395 -16.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      59.728 -16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      61.062 -16.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      62.396 -16.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      62.396 -14.464   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      62.396 -12.924   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      62.396 -11.384   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      61.062 -10.614   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      63.729 -10.614   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄O₃

Average Mass

486.7810 Da

Monoisotopic Mass

486.40730 Da

IUPAC Name

(4Z,29R)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid

Traditional Name

(4Z,29R)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H54O3/c1-3-31(33)28-24-20-16-13-12-15-19-23-27-30(2)26-22-18-14-10-8-6-4-5-7-9-11-17-21-25-29-32(34)35/h1,17,21,30-31,33H,4-16,18-20,22-24,26-28H2,2H3,(H,34,35)/b21-17-/t30?,31-/m0/s1

InChI Key

MYMNWIAYDLJMQH-OKBGSMQMSA-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 very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Acetylide
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	10.91	ChemAxon
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	151.15 m³·mol⁻¹	ChemAxon
Polarizability	64.75 Å³	ChemAxon
Number of Rings	0	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

113369112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102316945

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid (NP0256328)

MOL for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)

3D MOL for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)

3D SDF for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)

3D-SDF for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)

PDB for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)

3D PDB for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)

SMILES for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)

INCHI for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)

Structure for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)

3D Structure for NP0256328 ((4z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid)