Np mrd loader

Showing NP-Card for 5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one (NP0233084)

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Record Information
Version2.0
Created at2022-09-06 14:33:41 UTC
Updated at2022-09-06 14:33:41 UTC
NP-MRD IDNP0233084
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one
Description5-(Heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 5-(Heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0233084 (5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one)


  Mrv1533004261512352D          

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M  END
Download

3D MOL for NP0233084 (5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one)

Download
3D SDF for NP0233084 (5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one)

  Mrv1533004261512352D          

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M  END
> <DATABASE_ID>
NP0233084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1(C)OC(=O)C(=C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H100O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-53(3)51(54)50(2)52(55)56-53/h13-14,51,54H,2,4-12,15-49H2,1,3H3

> <INCHI_KEY>
VEHIQHTVBAWQNP-UHFFFAOYSA-N

> <FORMULA>
C53H100O3

> <MOLECULAR_WEIGHT>
785.38

> <EXACT_MASS>
784.76724708

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
111.17748388689525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one

> <ALOGPS_LOGP>
11.34

> <JCHEM_LOGP>
20.778538497666663

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.147021709849206

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6092927041119562

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
247.6361

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0233084 (5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one)
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PDB for NP0233084 (5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0     -43.849 -14.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -43.849 -16.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -42.515 -16.986   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -42.515 -18.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -41.181 -19.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -41.181 -20.836   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -39.848 -21.606   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -39.848 -23.146   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -38.514 -23.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -38.514 -25.456   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -37.180 -26.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -37.180 -27.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -35.847 -28.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -34.513 -27.766   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -33.179 -28.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -31.846 -27.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -30.512 -28.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -29.178 -27.766   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -27.845 -28.536   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -26.511 -27.766   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.177 -28.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -23.844 -27.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -22.510 -28.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.176 -27.766   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -19.843 -28.536   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.509 -27.766   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.175 -28.536   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.842 -27.766   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.508 -28.536   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.174 -27.766   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.840 -28.536   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.507 -27.766   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.173 -28.536   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.839 -27.766   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.506 -28.536   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.172 -27.766   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.838 -28.536   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.505 -27.766   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.171 -28.536   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.163 -27.766   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.496 -28.536   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.830 -27.766   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.164 -28.536   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.497 -27.766   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.831 -28.536   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.165 -27.766   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.498 -28.536   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.832 -27.766   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.458 -29.173   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.927 -26.520   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.832 -25.274   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.356 -23.810   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.297 -25.750   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.543 -24.845   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.297 -27.290   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.543 -28.195   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   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   55                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   48   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

Download
3D PDB for NP0233084 (5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one)
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SMILES for NP0233084 (5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one)
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1(C)OC(=O)C(=C)C1O
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INCHI for NP0233084 (5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one)
InChI=1S/C53H100O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-53(3)51(54)50(2)52(55)56-53/h13-14,51,54H,2,4-12,15-49H2,1,3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC53H100O3
Average Mass785.3800 Da
Monoisotopic Mass784.76725 Da
IUPAC Name5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one
Traditional Name5-(heptatetracont-36-en-1-yl)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1(C)OC(=O)C(=C)C1O
InChI Identifier
InChI=1S/C53H100O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-53(3)51(54)50(2)52(55)56-53/h13-14,51,54H,2,4-12,15-49H2,1,3H3
InChI KeyVEHIQHTVBAWQNP-UHFFFAOYSA-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 gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassGamma butyrolactones  
Direct ParentGamma butyrolactones  
Alternative Parents
Substituents
  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP11.34ALOGPS
logP20.78ChemAxon
logS-8ALOGPS
pKa (Strongest Acidic)13.15ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity247.64 m³·mol⁻¹ChemAxon
Polarizability111.18 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73836987  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]