Hmdb loader

Showing metabocard for 2-Ethoxynaphthalene (HMDB0029688)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:04 UTC
Update Date2023-02-21 17:19:02 UTC
HMDB IDHMDB0029688
Secondary Accession Numbers
  • HMDB29688
Metabolite Identification
Common Name2-Ethoxynaphthalene
Description2-Ethoxynaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Ethoxynaphthalene is a blossom, floral, and grape tasting compound. Based on a literature review very few articles have been published on 2-Ethoxynaphthalene.
Structure
Data?1676999942
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029688 (2-Ethoxynaphthalene)

  Mrv0541 02241215402D          

 13 14  0  0  0  0            999 V2000
    1.4433    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029688 (2-Ethoxynaphthalene)

HMDB0029688
     RDKit          3D
2-Ethoxynaphthalene
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.8361    0.1807    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -0.4678   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.0319   -1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -0.1083   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.6680    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -0.7419    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -0.2383    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -0.2861    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    0.2206    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.7874   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.8394   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.3312   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    0.3841   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.5579    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.8758    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    0.7651    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -0.2274   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -1.5691   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -1.0625    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.1930    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -0.7288    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    0.1962    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    1.1926   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    1.2857   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    0.8221   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0029688 (2-Ethoxynaphthalene)

  Mrv0541 02241215402D          

 13 14  0  0  0  0            999 V2000
    1.4433    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029688

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3

> <INCHI_KEY>
GUMOJENFFHZAFP-UHFFFAOYSA-N

> <FORMULA>
C12H12O

> <MOLECULAR_WEIGHT>
172.2231

> <EXACT_MASS>
172.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.824548298088562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxynaphthalene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.1618592616666663

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.842689747387801

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
53.72000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromelia

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029688 (2-Ethoxynaphthalene)

HMDB0029688
     RDKit          3D
2-Ethoxynaphthalene
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.8361    0.1807    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -0.4678   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -0.0319   -1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -0.1083   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.6680    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -0.7419    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -0.2383    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -0.2861    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    0.2206    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.7874   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.8394   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.3312   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    0.3841   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.5579    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.8758    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    0.7651    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -0.2274   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -1.5691   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -1.0625    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.1930    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -0.7288    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    0.1962    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    1.1926   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    1.2857   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    0.8221   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0029688 (2-Ethoxynaphthalene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.694   1.539   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.694   3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.308   3.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.076  -3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.076  -1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.308  -0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.308   0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.076   1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.308   0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.308  -0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.694  -1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.694  -3.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.308  -3.849   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    5   13                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for HMDB0029688 (2-Ethoxynaphthalene)

COMPND    HMDB0029688
HETATM    1  C1  UNL     1       3.836   0.181   0.423  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.396  -0.468  -0.847  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.170  -0.032  -1.337  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.942  -0.108  -0.724  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.796  -0.668   0.521  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.460  -0.742   1.139  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.564  -0.238   0.472  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.823  -0.286   1.036  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.910   0.221   0.356  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.788   0.787  -0.896  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.530   0.839  -1.469  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.436   0.331  -0.788  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.173   0.384  -1.364  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.984  -0.558   1.225  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.023   0.876   0.749  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.776   0.765   0.278  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.175  -0.227  -1.630  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.449  -1.569  -0.707  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.658  -1.063   1.038  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.550  -1.193   2.133  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.921  -0.729   2.015  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.910   0.196   0.775  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.628   1.193  -1.451  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.442   1.286  -2.452  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.069   0.822  -2.335  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   12
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   24
CONECT   12   13   13
CONECT   13   25
END
Download

SMILES for HMDB0029688 (2-Ethoxynaphthalene)

CCOC1=CC2=C(C=CC=C2)C=C1
Download

INCHI for HMDB0029688 (2-Ethoxynaphthalene)

InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethoxy-naphthaleneHMDB
2-Naphthol ethyl etherHMDB
b-Naphthyl ethyl etherHMDB
beta-EthoxynaphthaleneHMDB
beta-Naphthol ethyl etherHMDB
beta-Naphthyl ethyl etherHMDB
BromeliaHMDB
Ethyl 2-naphthyl etherHMDB
Ethyl beta-naphtholateHMDB
Ethyl beta-naphthyl etherHMDB
Ethyl-beta-napthyletherHMDB
FEMA 2768HMDB
Nerolin IIHMDB
Nerolin newHMDB
NerolineHMDB
Chemical FormulaC12H12O
Average Molecular Weight172.2231
Monoisotopic Molecular Weight172.088815006
IUPAC Name2-ethoxynaphthalene
Traditional Namebromelia
CAS Registry Number93-18-5
SMILES
CCOC1=CC2=C(C=CC=C2)C=C1
InChI Identifier
InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3
InChI KeyGUMOJENFFHZAFP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point37.5 °CNot Available
Boiling Point282.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility38.32 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.864 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000874
KNApSAcK IDNot Available
Chemspider ID6862
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7129
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001632
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .