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Showing NP-Card for 1,2-Propanediol (NP0002688)

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Record Information
Version2.0
Created at2020-11-23 19:37:58 UTC
Updated at2021-08-12 19:51:51 UTC
NP-MRD IDNP0002688
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-Propanediol
Provided ByBMRBBMRB logo
Description(S)-Propane-1,2-diol, also known as (S)-1,2-propanediol or (S)-propylene glycol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions (S)-Propane-1,2-diol exists in all living organisms, ranging from bacteria to humans (S)-Propane-1,2-diol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (S)-Propane-1,2-diol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002688 (1,2-Propanediol)


     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.9360   -1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -1.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    2.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  6
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  1
  4 12  1  0
  5 13  1  0
M  END
Download

3D MOL for NP0002688 (1,2-Propanediol)

NP0002688
     RDKit          3D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5965   -0.2014   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.4244   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0888    1.6439    0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.5055    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    0.1091   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.3230    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -0.2026   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -1.2630    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    0.5547   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.7399    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873   -1.4648   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -0.6326    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -0.5251   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
Download

3D SDF for NP0002688 (1,2-Propanediol)


     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.9360   -1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -1.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    2.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  6
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  1
  4 12  1  0
  5 13  1  0
M  END
> <DATABASE_ID>
NP0002688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

> <INCHI_KEY>
DNIAPMSPPWPWGF-VKHMYHEASA-N

> <FORMULA>
C3H8O2

> <MOLECULAR_WEIGHT>
76.0944

> <EXACT_MASS>
76.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010240779765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-propane-1,2-diol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.7921040560000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.996044021064442

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470762978766011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584492517004216

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
18.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-1,2-propanediol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002688 (1,2-Propanediol)

NP0002688
     RDKit          3D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5965   -0.2014   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.4244   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0888    1.6439    0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.5055    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    0.1091   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.3230    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -0.2026   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -1.2630    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    0.5547   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.7399    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873   -1.4648   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -0.6326    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -0.5251   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
Download

PDB for NP0002688 (1,2-Propanediol)

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0       2.001   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.667  -1.155   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.667   1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.001   0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for NP0002688 (1,2-Propanediol)

COMPND    NP0002688
HETATM    1  C1  UNL     1       1.597  -0.201  -0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.267   0.424  -0.336  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.089   1.644   0.332  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.835  -0.506   0.166  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.041   0.109  -0.161  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.068   0.323   0.860  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.288  -0.203  -0.876  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.473  -1.263   0.323  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.092   0.555  -1.416  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.858   1.740   0.632  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.687  -1.465  -0.373  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.706  -0.633   1.243  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.746  -0.525  -0.388  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10
CONECT    4    5   11   12
CONECT    5   13
END
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SMILES for NP0002688 (1,2-Propanediol)

C[C@H](O)CO
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INCHI for NP0002688 (1,2-Propanediol)

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
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Synonyms
ValueSource
(S)-1,2-PropanediolChEBI
(S)-Propylene glycolChEBI
(2S)-Propane-1,2-diolHMDB
(+)-(S)-1,2-PropanediolHMDB
(+)-1,2-PropanediolHMDB
(2S)-1,2-PropanediolHMDB
(S)-(+)-Propane-1,2-diolHMDB
(S)-(+)-Propylene glycolHMDB
(S)-2-Hydroxy-1-propanolHMDB
(S)-2-HydroxypropanolHMDB
(S)-Propane-1,2-diolHMDB
1,2(S)-PropanediolHMDB
1,2-(RS)-PropanediolHMDB
1,2-DihydroxypropaneHMDB
1,2-PropanediolHMDB
1,2-Propylene glycolHMDB
2,3-PropanediolHMDB
2-HydroxypropanolHMDB
3-Deoxy-sn-glycerolHMDB
Isopropylene glycolHMDB
L-(+)-PropanediolHMDB
L-(+)-Propylene glycolHMDB
L-1,2-PropanediolHMDB
Methylethyl glycolHMDB
Methylethylene glycolHMDB
Monopropylene glycolHMDB
Propylene glycolHMDB
alpha-Propylene glycolHMDB
α-Propylene glycolHMDB
Chemical FormulaC3H8O2
Average Mass76.0944 Da
Monoisotopic Mass76.05243 Da
IUPAC Name(2S)-propane-1,2-diol
Traditional Name(S)-1,2-propanediol
CAS Registry NumberNot Available
SMILES
C[C@H](O)CO
InChI Identifier
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
InChI KeyDNIAPMSPPWPWGF-VKHMYHEASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent1,2-diols
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic 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
logP-1.1ALOGPS
logP-0.79ChemAxon
logS1.1ALOGPS
pKa (Strongest Acidic)14.47ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.97 m³·mol⁻¹ChemAxon
Polarizability8.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0006213
DrugBank IDDB04349
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030175
KNApSAcK IDC00007410
Chemspider ID388890
KEGG Compound IDC02917
BioCyc IDPROPANE-1-2-DIOL
BiGG ID40815
Wikipedia LinkPropylene_glycol
METLIN ID3220
PubChem Compound439846
PDB IDPGO
ChEBI ID29002
Good Scents IDNot Available
References
General References