NP-MRD: Showing NP-Card for Corticrocin (NP0084822)

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Record Information

Version

2.0

Created at

2022-04-29 05:27:37 UTC

Updated at

2022-04-29 05:27:37 UTC

NP-MRD ID

NP0084822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Corticrocin

Description

Corticrocin 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. Thus, corticrocin is considered to be a fatty acid. Corticrocin is found in Capsicum annuum and Piloderma croceum. Corticrocin was first documented in 2022 (PMID: 34941272). Based on a literature review very few articles have been published on Corticrocin.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.9644    5.5023    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    4.8795    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    4.9804   -1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    4.0596    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    3.3992    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    2.5733    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    1.9045   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.0695    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    0.3965   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.4332    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -1.1103   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -1.9405    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -2.6165   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -3.4150   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -4.1154   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -4.9198   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0774   -5.5728   -0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -4.9860    1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    5.0864   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787    3.9513    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    3.4589   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4975    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.0002   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.9806    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    0.4408   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.5134    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -1.0471   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -1.9909    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -2.5822   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -3.4584    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -4.0600   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1435   -4.2072    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
M  END


  Mrv1652304292207272D          

 18 17  0  0  0  0            999 V2000
    8.2500    4.2868    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    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    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    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
    0.0000   -1.4289    0.0000 O   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
    7.0125    5.0013    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)\C=C\C=C\C=C\C=C\C=C\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H,(H,15,16)(H,17,18)/b3-1+,4-2+,7-5+,8-6+,11-9+,12-10+

> <INCHI_KEY>
PXPBPRNNNVMUEY-CZBFJCMTSA-N

> <FORMULA>
C14H14O4

> <MOLECULAR_WEIGHT>
246.262

> <EXACT_MASS>
246.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.417216526702383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E)-tetradeca-2,4,6,8,10,12-hexaenedioic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.595164035333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.185251252325785

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.583191260997823

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
76.2

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E)-tetradeca-2,4,6,8,10,12-hexaenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      15.400   8.002   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.090   9.336   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄O₄

Average Mass

246.2620 Da

Monoisotopic Mass

246.08921 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E)-tetradeca-2,4,6,8,10,12-hexaenedioic acid

Traditional Name

(2E,4E,6E,8E,10E,12E)-tetradeca-2,4,6,8,10,12-hexaenedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)\C=C\C=C\C=C\C=C\C=C\C=C\C(O)=O

InChI Identifier

InChI=1S/C14H14O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H,(H,15,16)(H,17,18)/b3-1+,4-2+,7-5+,8-6+,11-9+,12-10+

InChI Key

PXPBPRNNNVMUEY-CZBFJCMTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Capsicum annuum	Plant	KNApSAcK
Piloderma croceum	LOTUS Database	35616633

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
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.95	ALOGPS
logP	2.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	76.2 m³·mol⁻¹	ChemAxon
Polarizability	27.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00054421

Chemspider ID

57521447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12304001

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guan S, Liu K, Liu Z, Zhou L, Jia B, Wang Z, Nie Y, Zhang X: UPLC-Q-TOF/MS-Based Plasma and Urine Metabolomics Contribute to the Diagnosis of Sepsis. J Proteome Res. 2022 Jan 7;21(1):209-219. doi: 10.1021/acs.jproteome.1c00777. Epub 2021 Dec 23. [PubMed:34941272 ]

Showing NP-Card for Corticrocin (NP0084822)

MOL for NP0084822 (Corticrocin)

3D MOL for NP0084822 (Corticrocin)

3D SDF for NP0084822 (Corticrocin)

3D-SDF for NP0084822 (Corticrocin)

PDB for NP0084822 (Corticrocin)

3D PDB for NP0084822 (Corticrocin)

SMILES for NP0084822 (Corticrocin)

INCHI for NP0084822 (Corticrocin)

Structure for NP0084822 (Corticrocin)

3D Structure for NP0084822 (Corticrocin)