NP-MRD: Showing NP-Card for Cryptoporic Acid E Pentamethyl Ester (NP0331371)

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Record Information

Version

1.0

Created at

2022-12-23 04:29:21 UTC

Updated at

2024-04-19 09:38:57 UTC

NP-MRD ID

NP0331371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptoporic Acid E Pentamethyl Ester

Description

Cryptoporic acid E pentamethyl ester belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. It was first documented in 2023 (PMID: 37078450). Based on a literature review a significant number of articles have been published on Cryptoporic acid E pentamethyl ester (PMID: 37078444) (PMID: 37078443) (PMID: 37078154) (PMID: 37078114).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232205292D          

 64 67  0  0  1  0            999 V2000
    2.0454    4.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1888    3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    3.0308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1888    2.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    2.6183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1855    3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    3.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 61 64  2  0  0  0  0
M  END


  Mrv1652312232205292D          

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M  END
> <DATABASE_ID>
NP0331371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=C)[C@H](CO[C@H]([C@H](CC(=O)OC)C(=O)OC[C@]3(C)CCC[C@]4(C)[C@@H](CO[C@H]([C@H](CC(=O)OC)C(=O)OC)C(=O)OC)C(=C)CC[C@@]34[H])C(=O)OC)[C@@]1(C)CCC[C@@]2(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O15/c1-28-14-16-34-44(3,26-48)18-12-20-46(34,5)32(28)24-61-39(43(54)59-11)31(23-37(50)56-8)41(52)62-27-45(4)19-13-21-47(6)33(29(2)15-17-35(45)47)25-60-38(42(53)58-10)30(40(51)57-9)22-36(49)55-7/h30-35,38-39,48H,1-2,12-27H2,3-11H3/t30-,31-,32-,33-,34-,35-,38+,39+,44-,45-,46+,47+/m0/s1

> <INCHI_KEY>
ASGYFNXWNVZWJO-KCPFAJSVSA-N

> <FORMULA>
C47H72O15

> <MOLECULAR_WEIGHT>
877.078

> <EXACT_MASS>
876.487121618

$$$$

HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  C   UNK     0       3.818   7.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.152   7.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.485   7.967   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.819   7.197   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.819   5.657   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       7.819   4.117   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       9.153   4.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.680   6.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.659   5.800   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.153   3.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.819   2.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.485   3.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.485   4.887   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.152   4.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.152   5.657   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.818   4.887   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.818   3.347   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.484   2.577   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.151   3.347   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.183   2.577   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.517   3.347   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.151   4.887   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.484   1.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.151   0.267   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.151  -1.273   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.517  -1.273   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.527  -0.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.043  -2.720   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.053  -3.899   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.580  -5.347   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.097  -5.614   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.087  -4.434   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.603  -4.702   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.130  -6.149   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.647  -6.416   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.636  -5.237   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.153  -5.504   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.143  -4.324   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.110  -3.789   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.173  -7.863   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.690  -8.131   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.217  -9.578   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.733  -9.845   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -12.260 -11.292   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.227 -10.758   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.183  -9.043   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.667  -8.776   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.677  -9.955   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.710 -10.490   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.623  -7.061   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      -0.527  -2.452   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0      -3.560  -2.987   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.077  -3.255   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.550  -1.807   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.023  -0.360   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.506  -0.093   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.183   1.037   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.818   0.267   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.818  -1.273   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.152  -2.043   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       5.152  -3.583   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.484  -2.043   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   14                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   11                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19   25   60                                                  
CONECT   25   24   26   59                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   58                                             
CONECT   29   28                                                            
CONECT   30   28   31   53   54                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   52                                                  
CONECT   34   33   35   54                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   42   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   33                                                            
CONECT   53   30                                                            
CONECT   54   30   34   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   28                                                       
CONECT   59   25                                                            
CONECT   60   24   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   61                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

View in JSmol

Synonyms

Value	Source
Cryptopate e pentamethyl ester	Generator
Cryptopic acid e pentamethyl ester	Generator

Chemical Formula

C₄₇H₇₂O₁₅

Average Mass

877.0780 Da

Monoisotopic Mass

876.48712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=C)[C@H](CO[C@H]([C@H](CC(=O)OC)C(=O)OC[C@]3(C)CCC[C@]4(C)[C@@H](CO[C@H]([C@H](CC(=O)OC)C(=O)OC)C(=O)OC)C(=C)CC[C@@]34[H])C(=O)OC)[C@@]1(C)CCC[C@@]2(C)CO

InChI Identifier

InChI=1S/C47H72O15/c1-28-14-16-34-44(3,26-48)18-12-20-46(34,5)32(28)24-61-39(43(54)59-11)31(23-37(50)56-8)41(52)62-27-45(4)19-13-21-47(6)33(29(2)15-17-35(45)47)25-60-38(42(53)58-10)30(40(51)57-9)22-36(49)55-7/h30-35,38-39,48H,1-2,12-27H2,3-11H3/t30-,31-,32-,33-,34-,35-,38+,39+,44-,45-,46+,47+/m0/s1

InChI Key

ASGYFNXWNVZWJO-KCPFAJSVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.18 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.78 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Monosaccharide
Methyl ester
Carboxylic acid ester
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

15729357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Russi AE, Shivakumar P, Luo Z, Bezerra J: Plasticity between ILC2 subsets and amphiregulin expression regulate epithelial repair in biliary atresia. Hepatology. 2023 Apr 21. doi: 10.1097/HEP.0000000000000418. [PubMed:37078450 ]
Hlady RA, Robertson KD: Epigenetic memory of environmental exposures as a mediator of liver disease. Hepatology. 2023 Apr 21. doi: 10.1097/HEP.0000000000000414. [PubMed:37078444 ]
Ufere NN: Home is where the liver is?: moving beyond readmissions to time at home as a patient-centered and pragmatic quality measure in cirrhosis care. Hepatology. 2023 Apr 21. doi: 10.1097/HEP.0000000000000415. [PubMed:37078443 ]
Arnon R, Rubinov A: [[PTOSIS AS A SIGN OF A SYSTEMIC DISEASE]]. Harefuah. 2023 Feb;162(2):119-121. [PubMed:37078154 ]
Shemesh N, Olshaker H: [[A MULTICENTER SPANISH STUDY OF ATROPINE 0.01% IN CHILDHOOD MYOPIA PROGRESSION]]. Harefuah. 2023 Feb;162(2):116-118. [PubMed:37078114 ]

Showing NP-Card for Cryptoporic Acid E Pentamethyl Ester (NP0331371)

MOL for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)

3D MOL for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)

3D SDF for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)

3D-SDF for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)

PDB for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)

3D PDB for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)

SMILES for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)

INCHI for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)

Structure for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)

3D Structure for NP0331371 (Cryptoporic Acid E Pentamethyl Ester)