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Showing NP-Card for (19z)-docos-19-en-2,7,13,21-tetrayn-1-ol (NP0284975)

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Record Information
Version2.0
Created at2022-09-09 12:55:46 UTC
Updated at2022-09-09 12:55:47 UTC
NP-MRD IDNP0284975
Secondary Accession NumbersNone
Natural Product Identification
Common Name(19z)-docos-19-en-2,7,13,21-tetrayn-1-ol
DescriptionCallyspongenol a 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, callyspongenol a is considered to be a fatty alcohol. Based on a literature review very few articles have been published on Callyspongenol a.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0284975 ((19z)-docos-19-en-2,7,13,21-tetrayn-1-ol)


  Mrv1652309092214552D          

 23 22  0  0  0  0            999 V2000
   -5.1927    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
Download

3D MOL for NP0284975 ((19z)-docos-19-en-2,7,13,21-tetrayn-1-ol)

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3D SDF for NP0284975 ((19z)-docos-19-en-2,7,13,21-tetrayn-1-ol)

  Mrv1652309092214552D          

 23 22  0  0  0  0            999 V2000
   -5.1927    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC#CCCCC#CCCCCC#CCCCC\C=C/C#C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,23H,5-8,11-14,17-19,22H2/b4-3-

> <INCHI_KEY>
OZOLQBVPEIWKPL-ARJAWSKDSA-N

> <FORMULA>
C22H28O

> <MOLECULAR_WEIGHT>
308.465

> <EXACT_MASS>
308.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.03309500888489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(19Z)-docos-19-en-2,7,13,21-tetrayn-1-ol

> <JCHEM_LOGP>
6.548508949666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.552656502362122

> <JCHEM_PKA_STRONGEST_BASIC>
-3.431868045866808

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
102.4613

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(19Z)-docos-19-en-2,7,13,21-tetrayn-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0284975 ((19z)-docos-19-en-2,7,13,21-tetrayn-1-ol)
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PDB for NP0284975 ((19z)-docos-19-en-2,7,13,21-tetrayn-1-ol)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.693   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.693   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.693   0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.359  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.026   0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.692  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.358   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.691   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.645   2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.312   2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.646   3.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.979   2.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.313   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.647   1.334   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.980   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0284975 ((19z)-docos-19-en-2,7,13,21-tetrayn-1-ol)
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SMILES for NP0284975 ((19z)-docos-19-en-2,7,13,21-tetrayn-1-ol)
OCC#CCCCC#CCCCCC#CCCCC\C=C/C#C
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INCHI for NP0284975 ((19z)-docos-19-en-2,7,13,21-tetrayn-1-ol)
InChI=1S/C22H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,23H,5-8,11-14,17-19,22H2/b4-3-
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H28O
Average Mass308.4650 Da
Monoisotopic Mass308.21402 Da
IUPAC Name(19Z)-docos-19-en-2,7,13,21-tetrayn-1-ol
Traditional Name(19Z)-docos-19-en-2,7,13,21-tetrayn-1-ol
CAS Registry NumberNot Available
SMILES
OCC#CCCCC#CCCCCC#CCCCC\C=C/C#C
InChI Identifier
InChI=1S/C22H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,23H,5-8,11-14,17-19,22H2/b4-3-
InChI KeyOZOLQBVPEIWKPL-ARJAWSKDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Acetylide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
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
logP6.55ChemAxon
pKa (Strongest Acidic)13.55ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity102.46 m³·mol⁻¹ChemAxon
Polarizability40.03 ųChemAxon
Number of Rings0ChemAxon
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 IDC00044607  
Chemspider ID8623438  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10448021  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]