Np mrd loader

Showing NP-Card for RKB 3564S (NP0077065)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 22:14:19 UTC
Updated at2022-04-28 22:14:19 UTC
NP-MRD IDNP0077065
Secondary Accession NumbersNone
Natural Product Identification
Common NameRKB 3564S
DescriptionRKB-3564S belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. RKB 3564S is found in Acremonium sp. MST-MF588a. Based on a literature review very few articles have been published on RKB-3564S.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0077065 (RKB 3564S)


  Mrv1652304292200142D          

 12 12  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for NP0077065 (RKB 3564S)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6189    0.5452   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    0.0891   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.9525   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    0.7599    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    1.9436    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    1.8919    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.6991    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -0.4678    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -1.6879    0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.4198    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -1.7235    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -2.7763    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    1.5057   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474   -0.1715   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    0.5770   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.9547   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    1.9999   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    2.9081    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    2.8187    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    0.7246    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -1.8168    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -1.8924   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.9076    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -3.5969    0.0078 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 10  2  0
 10 11  1  0
 11 12  1  0
 10  8  1  0
  8  9  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
  9 21  1  0
  7 20  1  0
  6 19  1  0
  5 18  1  0
M  END
Download

3D SDF for NP0077065 (RKB 3564S)


  Mrv1652304292200142D          

 12 12  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C1=C(CO)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-2-4-8-5-3-6-10(12)9(8)7-11/h2-6,11-12H,7H2,1H3/b4-2+

> <INCHI_KEY>
XHLFAURCAXYYLH-DUXPYHPUSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.98476805672003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-3-[(1E)-prop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.0256677896666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.02703276478102

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83329701734976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.956565079785797

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
50.2146

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-3-[(1E)-prop-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0077065 (RKB 3564S)

Download
PDB for NP0077065 (RKB 3564S)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0077065 (RKB 3564S)
Download
SMILES for NP0077065 (RKB 3564S)
C\C=C\C1=C(CO)C(O)=CC=C1
Download
INCHI for NP0077065 (RKB 3564S)
InChI=1S/C10H12O2/c1-2-4-8-5-3-6-10(12)9(8)7-11/h2-6,11-12H,7H2,1H3/b4-2+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O2
Average Mass164.2040 Da
Monoisotopic Mass164.08373 Da
IUPAC Name2-(hydroxymethyl)-3-[(1E)-prop-1-en-1-yl]phenol
Traditional Name2-(hydroxymethyl)-3-[(1E)-prop-1-en-1-yl]phenol
CAS Registry NumberNot Available
SMILES
C\C=C\C1=C(CO)C(O)=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-2-4-8-5-3-6-10(12)9(8)7-11/h2-6,11-12H,7H2,1H3/b4-2+
InChI KeyXHLFAURCAXYYLH-DUXPYHPUSA-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
Acremonium sp. MST-MF588aFungi
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzyl alcohols  
Direct ParentBenzyl alcohols  
Alternative Parents
Substituents
  • Styrene
    • 

  • Benzyl alcohol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP2.23ALOGPS
logP2.03ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.83ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.21 m³·mol⁻¹ChemAxon
Polarizability17.98 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 IDC00040158  
Chemspider ID8488729  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10313264  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References