NP-MRD: Showing NP-Card for 13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid (NP0248850)

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Record Information

Version

2.0

Created at

2022-09-07 11:15:15 UTC

Updated at

2022-09-07 11:15:15 UTC

NP-MRD ID

NP0248850

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid

Description

13-Hydroxy-N-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid is found in Myxococcus xanthus. Based on a literature review very few articles have been published on 13-hydroxy-N-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072213152D          

 30 29  0  0  0  0            999 V2000
   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
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
M  END

     RDKit          3D

 71 70  0  0  0  0  0  0  0  0999 V2000
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   -7.0009   -1.1940   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2408    3.4140   -1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2450    2.3849   -1.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616    1.7216   -1.1638 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2796    2.0280    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    3.3905    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072213152D          

 30 29  0  0  0  0            999 V2000
   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
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0248850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=C(C)C(O)C(C)C=C(C)C=CC=CC=CC=C(C)C(O)=NC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)

> <INCHI_KEY>
GDEZZTBHSFKRJN-UHFFFAOYSA-N

> <FORMULA>
C26H41NO3

> <MOLECULAR_WEIGHT>
415.618

> <EXACT_MASS>
415.308644184

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.35601407197899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-hydroxy-N-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid

> <JCHEM_LOGP>
5.600199794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.105569431410782

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.576564737740401

> <JCHEM_PKA_STRONGEST_BASIC>
4.425664529218702

> <JCHEM_POLAR_SURFACE_AREA>
73.05

> <JCHEM_REFRACTIVITY>
134.37040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-N-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic 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      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.710  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.400  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.170   6.668   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.080  -2.667   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
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   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Value	Source
13-Hydroxy-N-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidate	Generator

Chemical Formula

C₂₆H₄₁NO₃

Average Mass

415.6180 Da

Monoisotopic Mass

415.30864 Da

IUPAC Name

13-hydroxy-N-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid

Traditional Name

13-hydroxy-N-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C=C(C)C(O)C(C)C=C(C)C=CC=CC=CC=C(C)C(O)=NC(C)CO

InChI Identifier

InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)

InChI Key

GDEZZTBHSFKRJN-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
Myxococcus xanthus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
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	5.6	ChemAxon
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	4.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	134.37 m³·mol⁻¹	ChemAxon
Polarizability	51.36 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

73152353

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid (NP0248850)

MOL for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)

3D MOL for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)

3D SDF for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)

3D-SDF for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)

PDB for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)

3D PDB for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)

SMILES for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)

INCHI for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)

Structure for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)

3D Structure for NP0248850 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenimidic acid)