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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:23:50 UTC

Update Date

2022-11-23 22:06:01 UTC

HMDB ID

HMDB0251782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Emycine E

Description

7-hydroxy-8-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 7-hydroxy-8-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Emycine e is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Emycine E is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0251782
     RDKit          3D
EMycin E
 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.1982    0.7872    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    0.6271    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -0.3814    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -0.9925    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -2.0701    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -0.3735   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.2742   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.8359   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    0.7853   -2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.1435   -1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.0580   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -0.4485   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -1.1148    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -2.3250    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.3691    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.9918    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.4145    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014   -1.1542    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.9650    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.7602    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.1600    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -0.2051    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    0.3049   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.6223    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -0.1590    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755    0.9590    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    1.6107    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    0.1687    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -1.1236    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    1.3496   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    1.2158   -3.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.4628   -2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -1.0539    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -2.8135   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -2.9898    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -0.6840    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    1.4218    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    2.8231    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    1.7434    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.6091   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.1948   -1.3416 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
 23  2  1  0
 12  6  1  0
 22 13  1  0
 22 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
M  END


  Mrv1533004161519322D          

 23 26  0  0  0  0            999 V2000
   -0.9485    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251782

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)C2=C(C1)C=CC(O)=C2C1OCC2=C(O)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O4/c1-10-7-11-5-6-15(21)18(17(11)16(22)8-10)19-12-3-2-4-14(20)13(12)9-23-19/h2-6,10,19-21H,7-9H2,1H3

> <INCHI_KEY>
PSIRSIGHIADHPZ-UHFFFAOYSA-N

> <FORMULA>
C19H18O4

> <MOLECULAR_WEIGHT>
310.349

> <EXACT_MASS>
310.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.92218572279457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-8-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.372257346333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.044223579364312

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.2945830402323

> <JCHEM_PKA_STRONGEST_BASIC>
-4.241079220528508

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
87.2416

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-8-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)-3-methyl-3,4-dihydro-2H-naphthalen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251782
     RDKit          3D
EMycin E
 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.1982    0.7872    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    0.6271    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -0.3814    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -0.9925    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -2.0701    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -0.3735   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.2742   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.8359   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    0.7853   -2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.1435   -1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.0580   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -0.4485   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -1.1148    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -2.3250    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.3691    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.9918    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.4145    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014   -1.1542    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.9650    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.7602    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.1600    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -0.2051    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    0.3049   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.6223    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -0.1590    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755    0.9590    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    1.6107    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    0.1687    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -1.1236    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    1.3496   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    1.2158   -3.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.4628   -2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -1.0539    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -2.8135   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -2.9898    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -0.6840    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    1.4218    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    2.8231    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    1.7434    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.6091   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.1948   -1.3416 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
 23  2  1  0
 12  6  1  0
 22 13  1  0
 22 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.771   2.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.264   2.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.212   0.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.718   0.461   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.194  -1.003   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.748   1.606   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.273   3.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.766   3.391   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.303   4.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.809   3.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.285   2.430   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.792   2.110   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.255   1.286   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.731  -0.179   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.826  -1.425   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.731  -2.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.195  -2.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.529  -2.965   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.529  -4.505   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.863  -2.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.863  -0.655   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.529   0.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.195  -0.655   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   14   17                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0251782
HETATM    1  C1  UNL     1      -5.198   0.787   0.959  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.715   0.627   0.674  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.073  -0.381   1.561  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.902  -0.992   0.934  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.348  -2.070   1.347  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.289  -0.373  -0.242  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.146   0.274  -1.145  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.589   0.836  -2.259  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.235   0.785  -2.517  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.583   0.143  -1.613  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.955   0.058  -1.815  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.062  -0.448  -0.455  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.959  -1.115   0.519  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.440  -2.325   0.116  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.806  -2.369   0.256  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.291  -0.992   0.378  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.541  -0.414   0.360  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.701  -1.154   0.200  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.666   0.965   0.506  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.552   1.760   0.669  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.309   1.160   0.684  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.177  -0.205   0.540  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.603   0.305  -0.813  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.407   1.622   1.657  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.615  -0.159   1.397  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.775   0.959   0.025  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.232   1.611   0.836  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.692   0.169   2.474  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.836  -1.124   1.887  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.247   1.350  -2.981  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.234   1.216  -3.382  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.396   0.463  -2.629  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.614  -1.054   1.573  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.276  -2.813  -0.661  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.138  -2.990   1.113  1.00  0.00           H  
HETATM   36  H13 UNL     1       6.592  -0.684   0.193  1.00  0.00           H  
HETATM   37  H14 UNL     1       5.660   1.422   0.491  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.693   2.823   0.779  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.407   1.743   0.809  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.128  -0.609  -1.082  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.024   1.195  -1.342  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   23   27
CONECT    3    4   28   29
CONECT    4    5    5    6
CONECT    6    7    7   12
CONECT    7    8   23
CONECT    8    9    9   30
CONECT    9   10   31
CONECT   10   11   12   12
CONECT   11   32
CONECT   12   13
CONECT   13   14   22   33
CONECT   14   15
CONECT   15   16   34   35
CONECT   16   17   17   22
CONECT   17   18   19
CONECT   18   36
CONECT   19   20   20   37
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   23   40   41
END

HMDB0251782
     RDKit          3D
EMycin E
 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.1982    0.7872    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    0.6271    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -0.3814    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -0.9925    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -2.0701    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -0.3735   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.2742   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.8359   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    0.7853   -2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.1435   -1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.0580   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -0.4485   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -1.1148    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -2.3250    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.3691    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.9918    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.4145    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014   -1.1542    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.9650    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.7602    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.1600    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -0.2051    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    0.3049   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.6223    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -0.1590    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755    0.9590    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    1.6107    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    0.1687    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -1.1236    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    1.3496   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    1.2158   -3.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.4628   -2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -1.0539    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -2.8135   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -2.9898    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -0.6840    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    1.4218    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    2.8231    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    1.7434    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.6091   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.1948   -1.3416 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
 23  2  1  0
 12  6  1  0
 22 13  1  0
 22 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₄

Average Molecular Weight

310.349

Monoisotopic Molecular Weight

310.12050906

IUPAC Name

7-hydroxy-8-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one

Traditional Name

7-hydroxy-8-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)-3-methyl-3,4-dihydro-2H-naphthalen-1-one

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C2=C(C1)C=CC(O)=C2C1OCC2=C(O)C=CC=C12

InChI Identifier

InChI=1S/C19H18O4/c1-10-7-11-5-6-15(21)18(17(11)16(22)8-10)19-12-3-2-4-14(20)13(12)9-23-19/h2-6,10,19-21H,7-9H2,1H3

InChI Key

PSIRSIGHIADHPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Isocoumaran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.33	ALOGPS
logP	3.37	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.24 m³·mol⁻¹	ChemAxon
Polarizability	32.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	207.119	30932474
DeepCCS	[M+Na]+	182.346	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
EMycin E	CC1CC(=O)C2=C(C1)C=CC(O)=C2C1OCC2=C(O)C=CC=C12	3995.7	Standard polar	33892256
EMycin E	CC1CC(=O)C2=C(C1)C=CC(O)=C2C1OCC2=C(O)C=CC=C12	2932.2	Standard non polar	33892256
EMycin E	CC1CC(=O)C2=C(C1)C=CC(O)=C2C1OCC2=C(O)C=CC=C12	3002.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Emycine E GC-MS (Non-derivatized) - 70eV, Positive	splash10-05o0-0490000000-2aef01c73158641d24c7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emycine E GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emycine E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emycine E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emycine E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emycine E GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emycine E GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emycine E GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emycine E 10V, Positive-QTOF	splash10-03di-0609000000-4c17e2f9256b6c11f499	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emycine E 20V, Positive-QTOF	splash10-01ri-0942000000-0b38ffe36f6f4453e79a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emycine E 40V, Positive-QTOF	splash10-0a7s-0920000000-eb971c738477472747e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emycine E 10V, Negative-QTOF	splash10-0a4i-0009000000-a5477ba8add3d375c008	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emycine E 20V, Negative-QTOF	splash10-0a4i-0169000000-b8341f9546f44630ee60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emycine E 40V, Negative-QTOF	splash10-0a4i-0923000000-716fce5c5bc0e6fbe6f7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Emycine E (HMDB0251782)

MOL for HMDB0251782 (Emycine E)

3D MOL for HMDB0251782 (Emycine E)

3D SDF for HMDB0251782 (Emycine E)

3D-SDF for HMDB0251782 (Emycine E)

PDB for HMDB0251782 (Emycine E)

3D PDB for HMDB0251782 (Emycine E)

SMILES for HMDB0251782 (Emycine E)

INCHI for HMDB0251782 (Emycine E)

Structure for HMDB0251782 (Emycine E)

3D Structure for HMDB0251782 (Emycine E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra