Showing NP-Card for penaresidin a (NP0217669)

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Record Information
Version2.0
Created at2022-09-05 18:05:28 UTC
Updated at2022-09-05 18:05:29 UTC
NP-MRD IDNP0217669
Secondary Accession NumbersNone
Natural Product Identification
Common Namepenaresidin a
DescriptionPenaresidin a belongs to the class of organic compounds known as azetidines. These are organic compounds containing a saturated four-member heterocycle where one nitrogen atom replaces a carbon atom. Thus, penaresidin a is considered to be a sphingoid base. Based on a literature review very few articles have been published on Penaresidin a.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0217669 (penaresidin a)

  Mrv1652309052220052D          

 23 23  0  0  1  0            999 V2000
    8.9754   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4043   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4043   -4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188   -2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1188   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8333   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5478   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2622   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6912   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8346   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5491   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2635   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9780   -3.2149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7749   -3.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9884   -3.7983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7029   -4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4174   -3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1915   -4.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7790   -4.7262    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
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
Download

3D MOL for NP0217669 (penaresidin a)

Download
3D SDF for NP0217669 (penaresidin a)
  Mrv1652309052220052D          

 23 23  0  0  1  0            999 V2000
    8.9754   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4043   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4043   -4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188   -2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1188   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8333   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5478   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2622   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6912   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8346   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5491   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2635   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9780   -3.2149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7749   -3.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9884   -3.7983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7029   -4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4174   -3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1915   -4.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7790   -4.7262    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
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0217669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/t15?,16-,17-,18-,19+/m0/s1

> <INCHI_KEY>
VVMSPNITCDMCDP-IQYADAHOSA-N

> <FORMULA>
C19H39NO3

> <MOLECULAR_WEIGHT>
329.525

> <EXACT_MASS>
329.29299412

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16561686655209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S)-2-[(11S)-11-hydroxy-12-methyltetradecyl]-4-(hydroxymethyl)azetidin-3-ol

> <JCHEM_LOGP>
3.6271024

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.179323217759446

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.029421507077714

> <JCHEM_PKA_STRONGEST_BASIC>
8.596024883730223

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
94.94529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
penaresidin A

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0217669 (penaresidin a)
Download
PDB for NP0217669 (penaresidin a)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      16.754  -6.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.088  -5.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.421  -6.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.421  -7.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.755  -5.231   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.755  -3.691   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      22.089  -6.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.422  -5.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.756  -6.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.090  -5.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.424  -6.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.757  -5.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.091  -6.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.425  -5.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.758  -6.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.092  -5.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.426  -6.001   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      36.913  -5.603   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      37.312  -7.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.645  -7.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      39.979  -7.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      35.824  -7.489   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      35.054  -8.822   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   17   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

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3D PDB for NP0217669 (penaresidin a)
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SMILES for NP0217669 (penaresidin a)
CCC(C)[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O
Download
INCHI for NP0217669 (penaresidin a)
InChI=1S/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/t15?,16-,17-,18-,19+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H39NO3
Average Mass329.5250 Da
Monoisotopic Mass329.29299 Da
IUPAC Name(2S,3R,4S)-2-[(11S)-11-hydroxy-12-methyltetradecyl]-4-(hydroxymethyl)azetidin-3-ol
Traditional Namepenaresidin A
CAS Registry NumberNot Available
SMILES
CCC(C)[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O
InChI Identifier
InChI=1S/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/t15?,16-,17-,18-,19+/m0/s1
InChI KeyVVMSPNITCDMCDP-IQYADAHOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azetidines. These are organic compounds containing a saturated four-member heterocycle where one nitrogen atom replaces a carbon atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzetidines  
Sub ClassNot Available
Direct ParentAzetidines  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Azetidine
    • 

  • 1,2-aminoalcohol
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP3.63ChemAxon
pKa (Strongest Acidic)14.03ChemAxon
pKa (Strongest Basic)8.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area72.72 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity94.95 m³·mol⁻¹ChemAxon
Polarizability42.17 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID24823232  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42608370  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]