NP-MRD: Showing NP-Card for 5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid (NP0280490)

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Record Information

Version

2.0

Created at

2022-09-09 06:18:43 UTC

Updated at

2022-09-09 06:18:43 UTC

NP-MRD ID

NP0280490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid

Description

5,15,16,17,19-Pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid 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. 5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid is found in Cystobacter ferrugineus. Based on a literature review very few articles have been published on 5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208182D          

 37 36  0  0  0  0            999 V2000
   15.2625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309092208182D          

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    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280490

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O7/c1-5-6-7-8-12-16-24(3)26(32)22-28(34)30(4,37)27(33)18-13-10-9-11-15-23(2)20-21-25(31)17-14-19-29(35)36/h6-16,19-21,25-28,31-34,37H,5,17-18,22H2,1-4H3,(H,35,36)

> <INCHI_KEY>
QDCPCPBYFNXINO-UHFFFAOYSA-N

> <FORMULA>
C30H44O7

> <MOLECULAR_WEIGHT>
516.675

> <EXACT_MASS>
516.308703757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.090117051415476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid

> <JCHEM_LOGP>
3.3075673163333317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.968471869210795

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.798382368106572

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5951693233696216

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
157.18620000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      28.490   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.720   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.180   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.410   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.870   9.336   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      21.560  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.560  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.250  12.003   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.480  13.337   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.940  10.669   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.170  12.003   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.504   8.566   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.170   6.668   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    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   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Value	Source
5,15,16,17,19-Pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoate	Generator

Chemical Formula

C₃₀H₄₄O₇

Average Mass

516.6750 Da

Monoisotopic Mass

516.30870 Da

IUPAC Name

5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid

Traditional Name

5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H44O7/c1-5-6-7-8-12-16-24(3)26(32)22-28(34)30(4,37)27(33)18-13-10-9-11-15-23(2)20-21-25(31)17-14-19-29(35)36/h6-16,19-21,25-28,31-34,37H,5,17-18,22H2,1-4H3,(H,35,36)

InChI Key

QDCPCPBYFNXINO-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
Cystobacter ferrugineus	LOTUS Database	35616633

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
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen 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	3.31	ChemAxon
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	157.19 m³·mol⁻¹	ChemAxon
Polarizability	61.09 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

76044701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid (NP0280490)

MOL for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)

3D MOL for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)

3D SDF for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)

3D-SDF for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)

PDB for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)

3D PDB for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)

SMILES for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)

INCHI for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)

Structure for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)

3D Structure for NP0280490 (5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid)