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Showing metabocard for Polyvidone (HMDB0033843)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:36:59 UTC
Update Date2023-02-21 17:23:41 UTC
HMDB IDHMDB0033843
Secondary Accession Numbers
  • HMDB33843
Metabolite Identification
Common NamePolyvidone
Description
Structure
Data?1677000221
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033843 (Polyvidone)

  Mrv0541 05061307242D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0033843 (Polyvidone)

HMDB0033843
     RDKit          3D
Polyvidone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.2277   -1.8243   -2.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.1479   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.5012   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -0.7445    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.4777    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    0.0154   -0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.5969   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.3219   -1.3979 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    0.7918    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -0.7812    1.4530 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.0801   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -2.5922   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.4887    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.3661    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    0.9583    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.1771   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.0124   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    2.2751   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    3.2021   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    1.2475    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    1.4884    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -1.2345    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -1.8040    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  6  2  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0033843 (Polyvidone)

  Mrv0541 05061307242D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033843

> <DATABASE_NAME>
hmdb

> <SMILES>
PCC(P)N1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2

> <INCHI_KEY>
LQIAZOCLNBBZQK-UHFFFAOYSA-N

> <FORMULA>
C6H13NOP2

> <MOLECULAR_WEIGHT>
177.121

> <EXACT_MASS>
177.047237067

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.665854367690475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,2-diphosphanylethyl)pyrrolidin-2-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.3890000000000002

> <ALOGPS_LOGS>
0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.130457973036198

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
43.20700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2-diphosphanylethyl)pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033843 (Polyvidone)

HMDB0033843
     RDKit          3D
Polyvidone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.2277   -1.8243   -2.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.1479   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.5012   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -0.7445    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.4777    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    0.0154   -0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.5969   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.3219   -1.3979 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    0.7918    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -0.7812    1.4530 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.0801   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -2.5922   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.4887    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.3661    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    0.9583    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.1771   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.0124   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    2.2751   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    3.2021   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    1.2475    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    1.4884    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -1.2345    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -1.8040    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  6  2  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0033843 (Polyvidone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -3.436   3.633   0.000  0.00  0.00           P+0
HETATM   10  P   UNK     0      -2.795   0.620   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    6    9                                                       
CONECT    5    2    7    8                                                  
CONECT    6    4    7   10                                                  
CONECT    7    3    5    6                                                  
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0033843 (Polyvidone)

COMPND    HMDB0033843
HETATM    1  O1  UNL     1      -0.228  -1.824  -2.017  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.730  -1.148  -1.078  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.038  -1.501  -0.464  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.979  -0.744   0.846  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.197   0.478   0.487  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.192   0.015  -0.450  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.108   0.597  -0.718  1.00  0.00           C  
HETATM    8  P1  UNL     1       0.808   2.322  -1.398  1.00  0.00           P  
HETATM    9  C6  UNL     1       1.908   0.792   0.549  1.00  0.00           C  
HETATM   10  P2  UNL     1       2.219  -0.781   1.453  1.00  0.00           P  
HETATM   11  H1  UNL     1      -2.856  -1.080  -1.078  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.142  -2.592  -0.294  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.998  -0.489   1.222  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.417  -1.366   1.571  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.741   0.958   1.376  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.888   1.177  -0.034  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.628   0.012  -1.479  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.738   2.275  -2.858  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.897   3.202  -0.979  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.885   1.247   0.300  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.360   1.488   1.191  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.064  -1.234   2.204  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.791  -1.804   0.632  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7
CONECT    7    8    9   17
CONECT    8   18   19
CONECT    9   10   20   21
CONECT   10   22   23
END
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SMILES for HMDB0033843 (Polyvidone)

PCC(P)N1CCCC1=O
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INCHI for HMDB0033843 (Polyvidone)

InChI=1S/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H13NOP2
Average Molecular Weight177.121
Monoisotopic Molecular Weight177.047237067
IUPAC Name1-(1,2-diphosphanylethyl)pyrrolidin-2-one
Traditional Name1-(1,2-diphosphanylethyl)pyrrolidin-2-one
CAS Registry Number9003-39-8
SMILES
PCC(P)N1CCCC1=O
InChI Identifier
InChI=1S/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2
InChI KeyLQIAZOCLNBBZQK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassN-alkylpyrrolidines
Direct ParentN-alkylpyrrolidines
Alternative Parents
Substituents
  • Pyrrolidone
  • 2-pyrrolidone
  • N-alkylpyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point110 - 180 °C (glass temperature)Not Available
Boiling PointNot AvailableNot Available
Water Solubility42.97 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012017
KNApSAcK IDNot Available
Chemspider ID35013668
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPolyvinylpyrrolidone
METLIN IDNot Available
PubChem Compound131751496
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1277511
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Du B, Shen G, Wang D, Pang L, Chen Z, Liu Z: Development and characterization of glimepiride nanocrystal formulation and evaluation of its pharmacokinetic in rats. Drug Deliv. 2013;20(1):25-33. doi: 10.3109/10717544.2012.742939. [PubMed:23311650 ]
  2. Pandit V, Pai RS, Devi K, Suresh S: In vitro-in vivo evaluation of fast-dissolving tablets containing solid dispersion of pioglitazone hydrochloride. J Adv Pharm Technol Res. 2012 Jul;3(3):160-70. doi: 10.4103/2231-4040.101008. [PubMed:23057002 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .