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Showing NP-Card for (+)-Streptenol A (NP0061620)

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Record Information
Version2.0
Created at2022-04-28 06:22:37 UTC
Updated at2022-04-28 06:22:37 UTC
NP-MRD IDNP0061620
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Streptenol A
Description1,3S-dihydroxy-8e-decen-5-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1,3S-dihydroxy-8E-decen-5-one is considered to be a fatty alcohol. (+)-Streptenol A is found in Streptomyces fimbriatus, Streptomyces luteogriseus and Streptomyces luteogriseus FH-S 1307. Based on a literature review very few articles have been published on 1,3s-dihydroxy-8e-decen-5-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0061620 ((+)-Streptenol A)


  Mrv1652304282208222D          

 13 12  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  1  0  0  0
M  END
Download

3D MOL for NP0061620 ((+)-Streptenol A)

     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
    3.9525   -2.0270   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -0.6092    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.0712   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    1.3408   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    1.5670    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    1.0204   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437    0.4482   -1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.2168   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.3728    0.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4825    0.7196    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -1.0955    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.6582   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -1.1544   -1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081   -2.6778   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -2.3794    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -2.0959   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    0.0033    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.6806   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    1.9396   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.7999    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.1131    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    2.6599    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    1.0639   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    2.3129    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.6824    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.5892    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -1.6318    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -1.3529    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -2.7802   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -1.4096   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -1.7190   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END
Download

3D SDF for NP0061620 ((+)-Streptenol A)


  Mrv1652304282208222D          

 13 12  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\CCC(=O)C[C@@H](O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-3,10-11,13H,4-8H2,1H3/b3-2+/t10-/m0/s1

> <INCHI_KEY>
SHHVNLZCXWAKNG-PBKGFPTLSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.42355252492472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8E)-1,3-dihydroxydec-8-en-5-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.6279894809999995

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.022976793004833

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.923684534335663

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4094742236510225

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
52.970800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8E)-1,3-dihydroxydec-8-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0061620 ((+)-Streptenol A)

Download
PDB for NP0061620 ((+)-Streptenol A)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0061620 ((+)-Streptenol A)
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SMILES for NP0061620 ((+)-Streptenol A)
C\C=C\CCC(=O)C[C@@H](O)CCO
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INCHI for NP0061620 ((+)-Streptenol A)
InChI=1S/C10H18O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-3,10-11,13H,4-8H2,1H3/b3-2+/t10-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O3
Average Mass186.2510 Da
Monoisotopic Mass186.12559 Da
IUPAC Name(3S,8E)-1,3-dihydroxydec-8-en-5-one
Traditional Name(3S,8E)-1,3-dihydroxydec-8-en-5-one
CAS Registry NumberNot Available
SMILES
C\C=C\CCC(=O)C[C@@H](O)CCO
InChI Identifier
InChI=1S/C10H18O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-3,10-11,13H,4-8H2,1H3/b3-2+/t10-/m0/s1
InChI KeySHHVNLZCXWAKNG-PBKGFPTLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces fimbriatusLOTUS Database
Streptomyces luteogriseusLOTUS Database
Streptomyces luteogriseus FH-S 1307Bacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Beta-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.71ALOGPS
logP0.63ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14.92ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.97 m³·mol⁻¹ChemAxon
Polarizability21.42 ųChemAxon
Number of Rings0ChemAxon
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 ID4446393  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283272  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available