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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:02:02 UTC

Update Date

2021-09-26 23:17:00 UTC

HMDB ID

HMDB0259453

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester

Description

AZD-3043 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on AZD-3043. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester 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

HMDB0259453
     RDKit          3D
Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester
 54 54  0  0  0  0  0  0  0  0999 V2000
   -8.1346    0.1308   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5386   -1.1762   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -1.0288   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.6545   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.4425   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -0.5970   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -0.0476    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.1140    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.9380    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -0.7094    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    0.5316    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    0.7133    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -0.3165    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.1613    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    1.3589    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -0.6903    0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -2.0699    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -2.2969    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239   -0.1395    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -0.2496   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    1.5915    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    2.8563   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    3.9779   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    3.8287   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    1.3568    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0676   -0.0957   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4004    0.7798   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4516    0.6943   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575   -1.9041   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0541   -1.5432   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -0.3076   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -2.0181   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -0.7211    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    0.9530    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -1.8993    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -1.5707    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7541   -1.1615   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -2.4653    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827   -2.7329    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3076   -2.1721    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -1.6435    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1861   -1.2443   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4026    2.8145   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    2.1587    0.3200 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  2  0
 25  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
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 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
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 20 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
M  END

  Mrv1652310211600582D          

 25 25  0  0  0  0            999 V2000
   -4.2355    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.0625    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259453

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)CC1=CC=C(OCC(=O)N(CC)CC)C(OCC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3

> <INCHI_KEY>
QPUVKSKJCNGSGT-UHFFFAOYSA-N

> <FORMULA>
C19H29NO5

> <MOLECULAR_WEIGHT>
351.443

> <EXACT_MASS>
351.204573038

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.888446315825234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-ethoxyphenyl}acetate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.5096926696666673

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.587349962747467

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6200228763562805

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
96.27970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl {4-[(diethylcarbamoyl)methoxy]-3-ethoxyphenyl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259453
     RDKit          3D
Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester
 54 54  0  0  0  0  0  0  0  0999 V2000
   -8.1346    0.1308   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5386   -1.1762   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -1.0288   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.6545   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.4425   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -0.5970   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -0.0476    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.1140    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.9380    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -0.7094    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0512    0.7133    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2912   -2.2969    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239   -0.1395    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -0.2496   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    1.5915    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    2.8563   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0541   -1.5432   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -0.3076   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3682    0.0110   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861   -1.2443   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    4.8238   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    4.1859    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    4.0856   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    4.5549   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    2.8145   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    2.1587    0.3200 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  2  0
 25  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -7.906  11.852   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.366  11.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.596  10.518   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.056  10.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.286   9.185   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.056   7.851   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.746   9.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.976   7.851   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564   7.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564   5.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.976   5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.746   6.517   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.746   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.976   2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.746   1.183   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.644   2.516   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.874   1.183   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       5.184   2.516   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.954   1.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   1.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0259453
HETATM    1  C1  UNL     1      -8.135   0.131  -1.082  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.539  -1.176  -1.551  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.034  -1.029  -1.758  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.496  -0.654  -0.499  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.134  -0.443  -0.361  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.422  -0.597  -1.389  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.520  -0.048   0.942  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.056   0.114   0.816  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.180  -0.938   1.025  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.181  -0.709   0.888  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.681   0.532   0.550  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.051   0.713   0.423  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.986  -0.317   0.624  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.383   0.161   0.423  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.559   1.359   0.114  1.00  0.00           O  
HETATM   16  N1  UNL     1       5.505  -0.690   0.568  1.00  0.00           N  
HETATM   17  C12 UNL     1       5.297  -2.070   0.923  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.291  -2.297   2.407  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.824  -0.140   0.353  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.278  -0.250  -1.073  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.176   1.592   0.337  1.00  0.00           C  
HETATM   22  O5  UNL     1       0.306   2.856  -0.007  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.486   3.978  -0.242  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.459   3.829  -1.369  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.528   1.357   0.475  1.00  0.00           C  
HETATM   26  H1  UNL     1      -9.068  -0.096  -0.534  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.400   0.780  -1.942  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.452   0.694  -0.445  1.00  0.00           H  
HETATM   29  H4  UNL     1      -7.657  -1.904  -0.714  1.00  0.00           H  
HETATM   30  H5  UNL     1      -8.054  -1.543  -2.443  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.794  -0.308  -2.556  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.639  -2.018  -2.072  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.800  -0.721   1.763  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.963   0.953   1.200  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.599  -1.899   1.289  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.819  -1.571   1.064  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.875  -0.664   1.682  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.754  -1.162  -0.038  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.322  -2.465   0.525  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.083  -2.733   0.474  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.613  -3.344   2.593  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.308  -2.172   2.880  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.003  -1.643   2.948  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.788   0.955   0.595  1.00  0.00           H  
HETATM   45  H20 UNL     1       7.583  -0.569   1.031  1.00  0.00           H  
HETATM   46  H21 UNL     1       6.774   0.485  -1.738  1.00  0.00           H  
HETATM   47  H22 UNL     1       8.368   0.011  -1.085  1.00  0.00           H  
HETATM   48  H23 UNL     1       7.186  -1.244  -1.501  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.199   4.824  -0.464  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.059   4.186   0.690  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.514   4.086  -1.076  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.205   4.555  -2.161  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.403   2.814  -1.822  1.00  0.00           H  
HETATM   54  H29 UNL     1      -2.246   2.159   0.320  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   33   34
CONECT    8    9    9   25
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   12   21
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   15   16
CONECT   16   17   19
CONECT   17   18   39   40
CONECT   18   41   42   43
CONECT   19   20   44   45
CONECT   20   46   47   48
CONECT   21   22   25   25
CONECT   22   23
CONECT   23   24   49   50
CONECT   24   51   52   53
CONECT   25   54
END

HMDB0259453
     RDKit          3D
Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester
 54 54  0  0  0  0  0  0  0  0999 V2000
   -8.1346    0.1308   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5386   -1.1762   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -1.0288   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -0.6545   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.4425   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -0.5970   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -0.0476    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.1140    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.9380    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -0.7094    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    0.5316    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    0.7133    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -0.3165    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.1613    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    1.3589    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -0.6903    0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -2.0699    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -2.2969    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239   -0.1395    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -0.2496   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    1.5915    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    2.8563   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    3.9779   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    3.8287   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    1.3568    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0676   -0.0957   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4004    0.7798   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4516    0.6943   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575   -1.9041   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0541   -1.5432   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -0.3076   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -2.0181   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -0.7211    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    0.9530    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -1.8993    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -1.5707    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.6640    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -1.1615   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -2.4653    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827   -2.7329    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -3.3445    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   -2.1721    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -1.6435    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    0.9548    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825   -0.5693    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743    0.4852   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    0.0110   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861   -1.2443   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    4.8238   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    4.1859    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    4.0856   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    4.5549   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    2.8145   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    2.1587    0.3200 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  2  0
 25  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-ethoxyphenyl}acetic acid	Generator

Chemical Formula

C₁₉H₂₉NO₅

Average Molecular Weight

351.443

Monoisotopic Molecular Weight

351.204573038

IUPAC Name

propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-ethoxyphenyl}acetate

Traditional Name

propyl {4-[(diethylcarbamoyl)methoxy]-3-ethoxyphenyl}acetate

CAS Registry Number

Not Available

SMILES

CCCOC(=O)CC1=CC=C(OCC(=O)N(CC)CC)C(OCC)=C1

InChI Identifier

InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3

InChI Key

QPUVKSKJCNGSGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.39	ALOGPS
logP	2.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	16.59	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	96.28 m³·mol⁻¹	ChemAxon
Polarizability	39.89 Å³	ChemAxon
Number of Rings	1	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+H]+	190.197	30932474
DeepCCS	[M-H]-	187.839	30932474
DeepCCS	[M-2H]-	220.725	30932474
DeepCCS	[M+Na]+	196.29	30932474
AllCCS	[M+H]+	186.7	32859911
AllCCS	[M+H-H2O]+	184.1	32859911
AllCCS	[M+NH4]+	189.2	32859911
AllCCS	[M+Na]+	189.9	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester	CCCOC(=O)CC1=CC=C(OCC(=O)N(CC)CC)C(OCC)=C1	3575.7	Standard polar	33892256
Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester	CCCOC(=O)CC1=CC=C(OCC(=O)N(CC)CC)C(OCC)=C1	2504.8	Standard non polar	33892256
Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester	CCCOC(=O)CC1=CC=C(OCC(=O)N(CC)CC)C(OCC)=C1	2518.3	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 - Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2191000000-70644de6e4b9797df059	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester 10V, Positive-QTOF	splash10-0udl-6079000000-7f50041d594b84e77202	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester 20V, Positive-QTOF	splash10-0006-9251000000-2ab6ce688734f64de6c8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester 40V, Positive-QTOF	splash10-006x-9310000000-87d4e19a0b7bc0394610	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester 10V, Negative-QTOF	splash10-0udl-5289000000-cfb6c0669f1e62f9e35b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester 20V, Negative-QTOF	splash10-0adu-6894000000-03af93afab033c23204e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester 40V, Negative-QTOF	splash10-0abc-9670000000-51f11675f9bbce0fef98	2017-07-26	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

DB12576

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8462303

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 Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester (HMDB0259453)

MOL for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D MOL for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D SDF for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D-SDF for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

PDB for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D PDB for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

SMILES for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

INCHI for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

Structure for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D Structure for HMDB0259453 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra