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Showing NP-Card for heptadecatrienyl-resorcinol (C17:3) (NP0050010)

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Record Information
Version2.0
Created at2022-03-17 21:21:45 UTC
Updated at2022-03-17 21:21:46 UTC
NP-MRD IDNP0050010
Secondary Accession NumbersNone
Natural Product Identification
Common Nameheptadecatrienyl-resorcinol (C17:3)
Description5-((8Z,11z,14z)-heptadeca-8,11,14-trien-1-yl)resorcinol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. heptadecatrienyl-resorcinol (C17:3) is found in Philodendron hederaceum and Stylogyne turbacensis. 5-((8Z,11z,14z)-heptadeca-8,11,14-trien-1-yl)resorcinol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050010 (heptadecatrienyl-resorcinol (C17:3))


  Mrv1652308141918252D          

 31 31  0  0  0  0            999 V2000
   -0.2083   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -6.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -6.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -5.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -6.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -6.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -6.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -5.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 27  4  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
M  END
Download

3D MOL for NP0050010 (heptadecatrienyl-resorcinol (C17:3))

Download
3D SDF for NP0050010 (heptadecatrienyl-resorcinol (C17:3))

  Mrv1652308141918252D          

 31 31  0  0  0  0            999 V2000
   -0.2083   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -6.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -6.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -5.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -6.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -6.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -6.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -5.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 27  4  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h3-4,6-7,9-10,18-20,24-25H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-

> <INCHI_KEY>
YPIUYRIMBUVEFO-PDBXOOCHSA-N

> <FORMULA>
C23H34O2

> <MOLECULAR_WEIGHT>
342.523

> <EXACT_MASS>
342.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38782814162374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(8Z,11Z,14Z)-heptadeca-8,11,14-trien-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
7.96

> <JCHEM_LOGP>
7.906870232

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807001979

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641616453

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048885

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
112.0268

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(8Z,11Z,14Z)-heptadeca-8,11,14-trien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050010 (heptadecatrienyl-resorcinol (C17:3))
Download
PDB for NP0050010 (heptadecatrienyl-resorcinol (C17:3))
HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      -0.389  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.619  -8.094   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.115  -9.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.124 -10.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.636 -10.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644 -11.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.156 -11.296   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.660  -9.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.172  -9.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.676  -8.094   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.172  -5.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.685  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.693  -6.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.205  -6.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.213  -7.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.726  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.246  -7.803   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.230  -9.549   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.750 -10.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.734  -8.094   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.254  -8.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.238 -10.713   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.766  -8.676   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.734 -12.169   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      -1.397  -9.840   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.619 -12.169   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.140 -13.042   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.164 -12.460   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.181 -10.713   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       9.189  -7.803   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   31                                                  
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   21                                                       
CONECT   18   21   22                                                       
CONECT   19   21   23                                                       
CONECT   20   22   23                                                       
CONECT   21   17   18   19                                                  
CONECT   22   18   20   24                                                  
CONECT   23   19   20   25                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

Download
3D PDB for NP0050010 (heptadecatrienyl-resorcinol (C17:3))
Download
SMILES for NP0050010 (heptadecatrienyl-resorcinol (C17:3))
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC1=CC(O)=CC(O)=C1
Download
INCHI for NP0050010 (heptadecatrienyl-resorcinol (C17:3))
InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h3-4,6-7,9-10,18-20,24-25H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC23H34O2
Average Mass342.5230 Da
Monoisotopic Mass342.25588 Da
IUPAC Name5-[(8Z,11Z,14Z)-heptadeca-8,11,14-trien-1-yl]benzene-1,3-diol
Traditional Name5-[(8Z,11Z,14Z)-heptadeca-8,11,14-trien-1-yl]benzene-1,3-diol
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h3-4,6-7,9-10,18-20,24-25H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-
InChI KeyYPIUYRIMBUVEFO-PDBXOOCHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Philodendron scandensLOTUS Database
Stylogyne turbacensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassBenzenediols  
Direct ParentResorcinols  
Alternative Parents
Substituents
  • Resorcinol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP7.96ALOGPS
logP7.91ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity112.03 m³·mol⁻¹ChemAxon
Polarizability42.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4944966  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6440713  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available