NP-MRD: Showing NP-Card for integracin c (NP0319188)

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Record Information

Version

2.0

Created at

2022-09-11 20:05:51 UTC

Updated at

2022-09-11 20:05:51 UTC

NP-MRD ID

NP0319188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

integracin c

Description

Integracin C belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Integracin C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on integracin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112222052D          

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M  END

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M  END


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    1.3144   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -1.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -2.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -4.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -3.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -4.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592   -4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463   -5.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4389   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334   -5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261   -5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132   -5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224   -6.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297   -6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   -7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\CCCCCCC1=CC(O)=CC(O)=C1C(=O)OC(CCC)CCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h6-7,22-26,32,36-39H,3-5,8-21H2,1-2H3/b7-6+

> <INCHI_KEY>
LYMWNVVWPGMTHS-VOTSOKGWSA-N

> <FORMULA>
C35H52O6

> <MOLECULAR_WEIGHT>
568.795

> <EXACT_MASS>
568.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.69421898501851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(7E)-undec-7-en-1-yl]benzoate

> <JCHEM_LOGP>
12.073860273000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.410005498420542

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.595019320390062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.004071678182968

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
168.69210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(7E)-undec-7-en-1-yl]benzoate

> <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      -6.424 -17.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.054 -16.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.574 -15.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.204 -14.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.725 -13.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.355 -12.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.875 -11.803   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.506 -10.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.974  -9.881   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.344  -8.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.824  -7.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.193  -6.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.084  -5.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.454  -3.901   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.344  -2.833   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.933  -3.474   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.043  -4.542   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.522  -4.115   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.673  -6.037   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.783  -7.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.413  -8.599   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.262  -6.677   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.372  -7.745   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.112 -10.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.742 -11.803   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.852  -7.318   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.961  -8.386   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.441  -7.959   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.551  -9.026   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.030  -8.599   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.140  -9.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.619  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.729 -10.308   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.209  -9.881   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.318 -10.948   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.798 -10.521   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.948 -12.443   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.469 -12.871   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.099 -14.365   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.359 -11.803   0.000  0.00  0.00           C+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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   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                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₆

Average Mass

568.7950 Da

Monoisotopic Mass

568.37639 Da

IUPAC Name

11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(7E)-undec-7-en-1-yl]benzoate

Traditional Name

11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(7E)-undec-7-en-1-yl]benzoate

CAS Registry Number

Not Available

SMILES

CCC\C=C\CCCCCCC1=CC(O)=CC(O)=C1C(=O)OC(CCC)CCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C35H52O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h6-7,22-26,32,36-39H,3-5,8-21H2,1-2H3/b7-6+

InChI Key

LYMWNVVWPGMTHS-VOTSOKGWSA-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 p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Resorcinol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

resorcinols (CHEBI:66078 )
benzoate ester (CHEBI:66078 )

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	12.07	ChemAxon
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	168.69 m³·mol⁻¹	ChemAxon
Polarizability	68.69 Å³	ChemAxon
Number of Rings	2	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

4977613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6475988

PDB ID

Not Available

ChEBI ID

66078

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for integracin c (NP0319188)

MOL for NP0319188 (integracin c)

3D MOL for NP0319188 (integracin c)

3D SDF for NP0319188 (integracin c)

3D-SDF for NP0319188 (integracin c)

PDB for NP0319188 (integracin c)

3D PDB for NP0319188 (integracin c)

SMILES for NP0319188 (integracin c)

INCHI for NP0319188 (integracin c)

Structure for NP0319188 (integracin c)

3D Structure for NP0319188 (integracin c)