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Showing NP-Card for Prostaglandin F-1-alpha (NP0046215)

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Record Information
Version2.0
Created at2022-03-17 19:50:21 UTC
Updated at2022-03-17 19:50:21 UTC
NP-MRD IDNP0046215
Secondary Accession NumbersNone
Natural Product Identification
Common NameProstaglandin F-1-alpha
DescriptionProstaglandin F-1-alpha, also known as prostaglandin F-1-α, belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Prostaglandin F-1-alpha is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046215 (Prostaglandin F-1-alpha)


  Mrv0541 02241223322D          

 25 25  0  0  0  0            999 V2000
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    1.4430   -0.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    1.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
Download

3D MOL for NP0046215 (Prostaglandin F-1-alpha)

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3D SDF for NP0046215 (Prostaglandin F-1-alpha)

  Mrv0541 02241223322D          

 25 25  0  0  0  0            999 V2000
   -0.4535    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8563   -1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3507   -1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9487    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    1.3198    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 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
M  END
> <DATABASE_ID>
NP0046215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)\C=C\C1C(O)CC(O)C1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+

> <INCHI_KEY>
DZUXGQBLFALXCR-OUKQBFOZSA-N

> <FORMULA>
C20H36O5

> <MOLECULAR_WEIGHT>
356.4968

> <EXACT_MASS>
356.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.831495197662164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}heptanoic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
2.9729760739999986

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.519069517996815

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.405126944977326

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263152376154268

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
99.35409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046215 (Prostaglandin F-1-alpha)
Download
PDB for NP0046215 (Prostaglandin F-1-alpha)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.847   5.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.692   5.389   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.462   4.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.157   4.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.927   2.618   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.157   1.231   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.388   0.308   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.617   1.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.692  -0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.847  -0.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.617  -1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.462  -3.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.692  -4.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.539  -4.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.924  -5.389   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.311  -4.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.465  -3.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.232  -2.309   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.847  -2.618   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.694  -0.924   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.388  -2.155   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.157  -1.078   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.157   0.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.771   0.924   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.308   2.464   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   22                                                            
CONECT   22   11   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   10   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

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3D PDB for NP0046215 (Prostaglandin F-1-alpha)
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SMILES for NP0046215 (Prostaglandin F-1-alpha)
CCCCCC(O)\C=C\C1C(O)CC(O)C1CCCCCCC(O)=O
Download
INCHI for NP0046215 (Prostaglandin F-1-alpha)
InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+
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View in JSmol
Synonyms
ValueSource
Prostaglandin F-1-aGenerator
Prostaglandin F-1-αGenerator
Chemical FormulaC20H36O5
Average Mass356.4968 Da
Monoisotopic Mass356.25627 Da
IUPAC Name7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}heptanoic acid
Traditional Name7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}heptanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)\C=C\C1C(O)CC(O)C1CCCCCCC(O)=O
InChI Identifier
InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+
InChI KeyDZUXGQBLFALXCR-OUKQBFOZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium sativumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassEicosanoids  
Direct ParentProstaglandins and related compounds  
Alternative Parents
Substituents
  • Prostaglandin skeleton
    • 

  • Long-chain fatty acid
    • 

  • Fatty alcohol
    • 

  • Hydroxy fatty acid
    • 

  • Cyclopentanol
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.95ALOGPS
logP2.97ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.41ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity99.35 m³·mol⁻¹ChemAxon
Polarizability42.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003674  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5353905  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available