Showing NP-Card for Dihydromyoporone (NP0048306)

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Record Information
Version2.0
Created at2022-03-17 20:54:22 UTC
Updated at2022-03-17 20:54:22 UTC
NP-MRD IDNP0048306
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydromyoporone
DescriptionDihydromyoporone, also known as 6-myoporol, 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, dihydromyoporone is considered to be a fatty alcohol lipid molecule. Dihydromyoporone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Dihydromyoporone has been detected, but not quantified in, root vegetables and sweet potato. This could make dihydromyoporone a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048306 (Dihydromyoporone)

  Mrv0541 05061308412D          

 18 18  0  0  0  0            999 V2000
    4.4201    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
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3D MOL for NP0048306 (Dihydromyoporone)

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3D SDF for NP0048306 (Dihydromyoporone)
  Mrv0541 05061308412D          

 18 18  0  0  0  0            999 V2000
    4.4201    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(O)CC(C)CCC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3

> <INCHI_KEY>
BROZQMCDYUJKFQ-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.409228663522033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.226406357666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.11802765742788

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.085274099543053

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9972302034126729

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
71.9738

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048306 (Dihydromyoporone)
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PDB for NP0048306 (Dihydromyoporone)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.251   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   2.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.582   2.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.584   4.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.916   4.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.913   2.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.917   3.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.250   3.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.250   2.437   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.419   6.287   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.420   2.125   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6    7   13                                                       
CONECT    7    6   18                                                       
CONECT    8   11   14                                                       
CONECT    9   12   14                                                       
CONECT   10   13   18                                                       
CONECT   11    1    2    8                                                  
CONECT   12    3    4    9                                                  
CONECT   13    6   10   15                                                  
CONECT   14    8    9   16                                                  
CONECT   15    5   13   17                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0048306 (Dihydromyoporone)
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SMILES for NP0048306 (Dihydromyoporone)
CC(C)CC(O)CC(C)CCC(=O)C1=COC=C1
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INCHI for NP0048306 (Dihydromyoporone)
InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3
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View in JSmol
Synonyms
ValueSource
4,8-Dimethyl-1-(3-furyl)-6-hydroxy-1-nonanoneHMDB
6-MyoporolHMDB
Chemical FormulaC15H24O3
Average Mass252.3493 Da
Monoisotopic Mass252.17254 Da
IUPAC Name1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one
Traditional Name1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one
CAS Registry Number72145-16-5
SMILES
CC(C)CC(O)CC(C)CCC(=O)C1=COC=C1
InChI Identifier
InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3
InChI KeyBROZQMCDYUJKFQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ipomoea batatasFooDB
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
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP3.69ALOGPS
logP3.23ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.09ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity71.97 m³·mol⁻¹ChemAxon
Polarizability29.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035729  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014457  
KNApSAcK IDC00011485  
Chemspider ID46689  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound51551  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References