NP-MRD: Showing NP-Card for 3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid (NP0316657)

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Record Information

Version

2.0

Created at

2022-09-11 15:59:35 UTC

Updated at

2022-09-11 15:59:36 UTC

NP-MRD ID

NP0316657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid

Description

3,11,15,17-Tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112217592D          

 36 36  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112217592D          

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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  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
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
  5 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(C)C(O)C(C)C=CC=CC=CC(O)CC(O)=O)C(O)CC(O)C1=CC=C(C=C1)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO7/c1-18(9-7-5-6-8-10-24(31)16-27(34)35)28(36)20(3)15-19(2)25(32)17-26(33)22-11-13-23(14-12-22)29-21(4)30/h5-14,18-20,24-26,28,31-33,36H,15-17H2,1-4H3,(H,29,30)(H,34,35)

> <INCHI_KEY>
GDVVWSWHQAWELE-UHFFFAOYSA-N

> <FORMULA>
C28H41NO7

> <MOLECULAR_WEIGHT>
503.636

> <EXACT_MASS>
503.288302664

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.53441258716023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid

> <JCHEM_LOGP>
3.101898892999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.58105080651323

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.446331029623142

> <JCHEM_PKA_STRONGEST_BASIC>
1.1651242135439925

> <JCHEM_POLAR_SURFACE_AREA>
150.81

> <JCHEM_REFRACTIVITY>
144.9357

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.339   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   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   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    8   36                                                       
CONECT   36   35    5                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

View in JSmol

Synonyms

Value	Source
3,11,15,17-Tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoate	Generator

Chemical Formula

C₂₈H₄₁NO₇

Average Mass

503.6360 Da

Monoisotopic Mass

503.28830 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(CC(C)C(O)C(C)C=CC=CC=CC(O)CC(O)=O)C(O)CC(O)C1=CC=C(C=C1)N=C(C)O

InChI Identifier

InChI=1S/C28H41NO7/c1-18(9-7-5-6-8-10-24(31)16-27(34)35)28(36)20(3)15-19(2)25(32)17-26(33)22-11-13-23(14-12-22)29-21(4)30/h5-14,18-20,24-26,28,31-33,36H,15-17H2,1-4H3,(H,29,30)(H,34,35)

InChI Key

GDVVWSWHQAWELE-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Acetanilide
N-acetylarylamine
Anilide
N-arylamide
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Beta-hydroxy acid
Amino fatty acid
Benzenoid
Unsaturated fatty acid
Hydroxy acid
Monocyclic benzene moiety
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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

162816145

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid (NP0316657)

MOL for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)

3D MOL for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)

3D SDF for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)

3D-SDF for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)

PDB for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)

3D PDB for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)

SMILES for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)

INCHI for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)

Structure for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)

3D Structure for NP0316657 (3,11,15,17-tetrahydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethylheptadeca-4,6,8-trienoic acid)