NP-MRD: Showing NP-Card for methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate (NP0164003)

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Record Information

Version

2.0

Created at

2022-09-02 22:47:56 UTC

Updated at

2022-09-02 22:47:56 UTC

NP-MRD ID

NP0164003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

Description

Methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate is found in Halobacillus halophilus. Based on a literature review very few articles have been published on methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200472D          

 34 33  0  0  0  0            999 V2000
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 34  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032200472D          

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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3

> <INCHI_KEY>
HOFMPCWXVPXFTB-UHFFFAOYSA-N

> <FORMULA>
C31H42O3

> <MOLECULAR_WEIGHT>
462.674

> <EXACT_MASS>
462.313395212

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.599808962057594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

> <ALOGPS_LOGP>
7.31

> <JCHEM_LOGP>
7.117788053999998

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.567969329699817

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2381691552851293

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
157.67320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      24.640  13.337   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      22.330  14.670   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -3.437   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334  -1.897   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   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                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Value	Source
Methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid	Generator

Chemical Formula

C₃₁H₄₂O₃

Average Mass

462.6740 Da

Monoisotopic Mass

462.31340 Da

IUPAC Name

methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

Traditional Name

methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O

InChI Identifier

InChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3

InChI Key

HOFMPCWXVPXFTB-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
Halobacillus halophilus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acid ester
Fatty acyl
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	7.31	ALOGPS
logP	7.12	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	18.57	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	157.67 m³·mol⁻¹	ChemAxon
Polarizability	58.6 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

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

75219761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate (NP0164003)

MOL for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D MOL for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D SDF for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D-SDF for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

PDB for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D PDB for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

SMILES for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

INCHI for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

Structure for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)

3D Structure for NP0164003 (methyl 23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate)