Np mrd loader

Showing NP-Card for Trichodenone B (NP0061416)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 06:12:47 UTC
Updated at2022-04-28 06:12:47 UTC
NP-MRD IDNP0061416
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrichodenone B
DescriptionTrichodenone B belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Trichodenone B is found in Trichoderma harzianum OUPS-N115. Based on a literature review very few articles have been published on Trichodenone B.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0061416 (Trichodenone B)


  Mrv1652304282208122D          

 11 11  0  0  1  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6622    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  4 11  1  1  0  0  0
M  END
Download

3D MOL for NP0061416 (Trichodenone B)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.1808    0.4620    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -0.2471    0.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2979   -1.5245    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -0.3631   -0.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3377   -1.0918   -1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -1.0482    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -0.1716    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -0.5048    1.1284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.1547    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    2.2639    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    0.9598   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -0.0412    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    0.5414   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    1.4796    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    0.2674    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.9752    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.7782   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -2.1130    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    1.8038   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    0.9261   -1.8601 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  6
  4 11  1  0
 11  9  1  0
  9 10  2  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
  3 16  1  0
  5 17  1  0
 11 19  1  0
 11 20  1  0
  6 18  1  0
M  END
Download

3D SDF for NP0061416 (Trichodenone B)


  Mrv1652304282208122D          

 11 11  0  0  1  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6622    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  4 11  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@@]1(O)CC(=O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO3/c1-4(9)7(11)2-5(8)6(10)3-7/h2,4,9,11H,3H2,1H3/t4-,7+/m1/s1

> <INCHI_KEY>
YEJGJTJOGAXENH-FBCQKBJTSA-N

> <FORMULA>
C7H9ClO3

> <MOLECULAR_WEIGHT>
176.6

> <EXACT_MASS>
176.0240218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.171257676474525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-2-chloro-4-hydroxy-4-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.005739525333333509

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.681336009342793

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.935898733789557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1563451820227044

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.4932

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-chloro-4-hydroxy-4-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0061416 (Trichodenone B)

Download
PDB for NP0061416 (Trichodenone B)
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  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       2.735  -1.536   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       0.304   3.422   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.236   3.438   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.088   4.747   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.816   3.422   0.000  0.00  0.00           O+0
CONECT    1    2    3    6                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5    8   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0061416 (Trichodenone B)
Download
SMILES for NP0061416 (Trichodenone B)
C[C@@H](O)[C@@]1(O)CC(=O)C(Cl)=C1
Download
INCHI for NP0061416 (Trichodenone B)
InChI=1S/C7H9ClO3/c1-4(9)7(11)2-5(8)6(10)3-7/h2,4,9,11H,3H2,1H3/t4-,7+/m1/s1
Download
View in JSmol
Synonyms
ValueSource
Trichodenone-bMeSH
Chemical FormulaC7H9ClO3
Average Mass176.6000 Da
Monoisotopic Mass176.02402 Da
IUPAC Name(4R)-2-chloro-4-hydroxy-4-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one
Traditional Name(4R)-2-chloro-4-hydroxy-4-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one
CAS Registry NumberNot Available
SMILES
C[C@@H](O)[C@@]1(O)CC(=O)C(Cl)=C1
InChI Identifier
InChI=1S/C7H9ClO3/c1-4(9)7(11)2-5(8)6(10)3-7/h2,4,9,11H,3H2,1H3/t4-,7+/m1/s1
InChI KeyYEJGJTJOGAXENH-FBCQKBJTSA-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
Trichoderma harzianum OUPS-N115Fungi
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentTertiary alcohols  
Alternative Parents
Substituents
  • Alpha-haloketone
    • 

  • Alpha-chloroketone
    • 

  • Tertiary alcohol
    • 

  • 1,2-diol
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Cyclic ketone
    • 

  • Chloroalkene
    • 

  • Haloalkene
    • 

  • Vinyl chloride
    • 

  • Vinyl halide
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP-0.18ALOGPS
logP0.0057ChemAxon
logS-0.26ALOGPS
pKa (Strongest Acidic)12.94ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.49 m³·mol⁻¹ChemAxon
Polarizability16.17 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 IDC00015994  
Chemspider ID8972682  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10797376  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References