NP-MRD: Showing NP-Card for Pancrelipase (NP0045478)

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Record Information

Version

2.0

Created at

2022-03-17 19:20:39 UTC

Updated at

2022-03-17 19:20:39 UTC

NP-MRD ID

NP0045478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pancrelipase

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007141517452D          

 15 14  0  0  0  0            999 V2000
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -1.4493    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9802    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.8507    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -2.2743    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2657    2.6757    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
M  CHG  4  10  -1  12  -1  14   1  15   1
M  END
> <DATABASE_ID>
NP0045478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[O-]C(=O)C1C2CCC(O2)C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2

> <INCHI_KEY>
XRHVZWWRFMCBAZ-UHFFFAOYSA-L

> <FORMULA>
C8H8Na2O5

> <MOLECULAR_WEIGHT>
230.127

> <EXACT_MASS>
230.01671192

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.893321157869083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.18701754500000012

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.547862208294874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5039751421013565

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1780619778746875

> <JCHEM_POLAR_SURFACE_AREA>
89.49

> <JCHEM_REFRACTIVITY>
61.2809

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0       0.228  -0.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.228   1.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.562  -1.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.562   1.915   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.896  -0.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.896   1.145   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.229  -1.165   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.229   1.915   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.563  -0.395   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.229  -2.705   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       5.563   1.145   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.229   3.455   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       1.947   0.375   0.000  0.00  0.00           O+0
HETATM   14 Na   UNK     0       4.229  -4.245   0.000  0.00  0.00          Na+1
HETATM   15 Na   UNK     0       4.229   4.995   0.000  0.00  0.00          Na+1
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5   13                                                  
CONECT    4    2    6   13                                                  
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5    9   10                                                  
CONECT    8    6   11   12                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    3    4                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
Endothall	MeSH
Endothall dipotassium salt	MeSH
Endothall disodium salt	MeSH
Endothall disodium salt, (endo,endo)-isomer	MeSH
Endothall, diammonium salt	MeSH

Chemical Formula

C₈H₈Na₂O₅

Average Mass

230.1270 Da

Monoisotopic Mass

230.01671 Da

IUPAC Name

disodium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

Traditional Name

disodium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

CAS Registry Number

9001-62-1

SMILES

[Na+].[Na+].[O-]C(=O)C1C2CCC(O2)C1C([O-])=O

InChI Identifier

InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2

InChI Key

XRHVZWWRFMCBAZ-UHFFFAOYSA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Armoracia rusticana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ficus carica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Linum usitatissimum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Musa x paradisiaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Piper nigrum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Theobroma cacao	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Triticum aestivum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid salt
Carboxylic acid
Dialkyl ether
Ether
Organoheterocyclic compound
Organic alkali metal salt
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organic sodium salt
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

organic molecular entity (CHEBI:81916 )
Pesticides (C18724 )

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	0.17	ALOGPS
logP	-0.19	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.49 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.28 m³·mol⁻¹	ChemAxon
Polarizability	15.89 Å³	ChemAxon
Number of Rings	2	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

FDB001106

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18724

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pancreatic enzymes (medication)

METLIN ID

Not Available

PubChem Compound

8519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pancrelipase (NP0045478)

MOL for NP0045478 (Pancrelipase)

3D MOL for NP0045478 (Pancrelipase)

3D SDF for NP0045478 (Pancrelipase)

3D-SDF for NP0045478 (Pancrelipase)

PDB for NP0045478 (Pancrelipase)

3D PDB for NP0045478 (Pancrelipase)

SMILES for NP0045478 (Pancrelipase)

INCHI for NP0045478 (Pancrelipase)

Structure for NP0045478 (Pancrelipase)

3D Structure for NP0045478 (Pancrelipase)