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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:33:20 UTC

Update Date

2021-09-26 22:58:30 UTC

HMDB ID

HMDB0248290

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide

Description

3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Based on a literature review a significant number of articles have been published on 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-t-butylphenyl)-n-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide 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


  Mrv1652309112103332D          

 25 27  0  0  0  0            999 V2000
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
M  END

HMDB0248290
     RDKit          3D
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.5494    0.1361   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096    0.1814   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445    1.5161    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8771   -0.9672    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    0.0538   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -0.9939   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -1.0939   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.1344    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -0.1947    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.0670   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -1.0569   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.8746   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.1330    0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -0.1331    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.0599    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057    0.1015    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256   -0.0409    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -0.2327   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -0.2770   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -0.3616   -1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    0.0868   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142    0.6466   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172   -0.0130    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    0.9264    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    1.0041    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    0.9539   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219   -0.8608   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    0.3994   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798    2.3533   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930    1.5823    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7409    1.6402    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053   -1.0706    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9855   -0.8146    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -1.8668   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -1.7597   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -1.9301   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.5797    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.7965   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.5703    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    0.1687    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566    0.2480    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -0.4210   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812   -0.7731   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3144    0.9071   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7841    0.4470   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    1.7457   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.6876    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.8713    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8 24  1  0
 24 25  2  0
 25  5  1  0
 19 14  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
M  END


  Mrv1652309112103332D          

 25 27  0  0  0  0            999 V2000
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248290

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC=C(C=CC(=O)NC2=CC3=C(OCCO3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(23)22-17-9-10-18-19(14-17)25-13-12-24-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)

> <INCHI_KEY>
GZTFUVZVLYUPRG-UHFFFAOYSA-N

> <FORMULA>
C21H23NO3

> <MOLECULAR_WEIGHT>
337.419

> <EXACT_MASS>
337.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.84677914483881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.628576953666666

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690073242711687

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9465200437461765

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
100.9605

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248290
     RDKit          3D
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.5494    0.1361   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096    0.1814   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445    1.5161    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8771   -0.9672    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    0.0538   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -0.9939   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -1.0939   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.1344    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -0.1947    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.0670   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -1.0569   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.8746   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.1330    0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -0.1331    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.0599    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057    0.1015    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256   -0.0409    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -0.2327   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -0.2770   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -0.3616   -1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    0.0868   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142    0.6466   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172   -0.0130    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    0.9264    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    1.0041    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    0.9539   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219   -0.8608   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    0.3994   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798    2.3533   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930    1.5823    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7409    1.6402    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053   -1.0706    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9855   -0.8146    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -1.8668   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -1.7597   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -1.9301   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.5797    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.7965   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.5703    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    0.1687    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566    0.2480    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -0.4210   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812   -0.7731   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3144    0.9071   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7841    0.4470   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    1.7457   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.6876    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.8713    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8 24  1  0
 24 25  2  0
 25  5  1  0
 19 14  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.233  -6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.773  -4.056   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0248290
HETATM    1  C1  UNL     1      -6.549   0.136  -1.675  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.210   0.181  -0.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.644   1.516   0.351  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.877  -0.967   0.516  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.732   0.054  -0.086  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.028  -0.994  -0.663  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.637  -1.094  -0.597  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.919  -0.134   0.059  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.461  -0.195   0.112  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.270  -1.067  -0.531  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.707  -1.057  -0.417  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.407  -1.875  -1.070  1.00  0.00           O  
HETATM   13  N1  UNL     1       2.376  -0.133   0.433  1.00  0.00           N  
HETATM   14  C12 UNL     1       3.815  -0.133   0.545  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.420   0.060   1.784  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.806   0.102   1.895  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.626  -0.041   0.812  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.017  -0.233  -0.436  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.637  -0.277  -0.548  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.899  -0.362  -1.495  1.00  0.00           O  
HETATM   21  C18 UNL     1       8.222   0.087  -1.529  1.00  0.00           C  
HETATM   22  C19 UNL     1       8.714   0.647  -0.234  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.017  -0.013   0.835  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.610   0.926   0.646  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.991   1.004   0.565  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.934   0.954  -2.161  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.322  -0.861  -2.070  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.616   0.399  -1.753  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.080   2.353  -0.100  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.493   1.582   1.460  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.741   1.640   0.168  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.505  -1.071   1.547  1.00  0.00           H  
HETATM   33  H8  UNL     1      -7.985  -0.815   0.532  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.726  -1.867  -0.115  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.593  -1.760  -1.182  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.130  -1.930  -1.061  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.015   0.580   0.758  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.182  -1.796  -1.162  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.883   0.570   0.998  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.766   0.169   2.646  1.00  0.00           H  
HETATM   41  H16 UNL     1       6.257   0.248   2.875  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.205  -0.421  -1.529  1.00  0.00           H  
HETATM   43  H18 UNL     1       8.881  -0.773  -1.790  1.00  0.00           H  
HETATM   44  H19 UNL     1       8.314   0.907  -2.294  1.00  0.00           H  
HETATM   45  H20 UNL     1       9.784   0.447  -0.081  1.00  0.00           H  
HETATM   46  H21 UNL     1       8.490   1.746  -0.175  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.046   1.688   1.168  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.484   1.871   1.044  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    5
CONECT    3   29   30   31
CONECT    4   32   33   34
CONECT    5    6    6   25
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   24
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   12   13
CONECT   13   14   39
CONECT   14   15   15   19
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   23
CONECT   18   19   19   20
CONECT   19   42
CONECT   20   21
CONECT   21   22   43   44
CONECT   22   23   45   46
CONECT   24   25   25   47
CONECT   25   48
END

HMDB0248290
     RDKit          3D
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.5494    0.1361   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096    0.1814   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445    1.5161    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8771   -0.9672    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    0.0538   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -0.9939   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -1.0939   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.1344    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -0.1947    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.0670   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -1.0569   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.8746   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.1330    0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -0.1331    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.0599    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057    0.1015    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256   -0.0409    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -0.2327   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -0.2770   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -0.3616   -1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    0.0868   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142    0.6466   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172   -0.0130    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    0.9264    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    1.0041    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    0.9539   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219   -0.8608   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    0.3994   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798    2.3533   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930    1.5823    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7409    1.6402    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053   -1.0706    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9855   -0.8146    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -1.8668   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -1.7597   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -1.9301   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.5797    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.7965   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.5703    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    0.1687    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566    0.2480    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -0.4210   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812   -0.7731   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3144    0.9071   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7841    0.4470   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    1.7457   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.6876    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.8713    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8 24  1  0
 24 25  2  0
 25  5  1  0
 19 14  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃NO₃

Average Molecular Weight

337.419

Monoisotopic Molecular Weight

337.167793605

IUPAC Name

3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

Traditional Name

3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC=C(C=CC(=O)NC2=CC3=C(OCCO3)C=C2)C=C1

InChI Identifier

InChI=1S/C21H23NO3/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(23)22-17-9-10-18-19(14-17)25-13-12-24-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)

InChI Key

GZTFUVZVLYUPRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
Benzo-1,4-dioxane
Benzodioxane
Phenylpropane
N-arylamide
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Para-dioxin
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	4.74	ALOGPS
logP	4.63	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.96 m³·mol⁻¹	ChemAxon
Polarizability	38.85 Å³	ChemAxon
Number of Rings	3	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]+	186.29	30932474
DeepCCS	[M-H]-	183.932	30932474
DeepCCS	[M-2H]-	218.054	30932474
DeepCCS	[M+Na]+	193.46	30932474
AllCCS	[M+H]+	183.1	32859911
AllCCS	[M+H-H2O]+	179.9	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide	CC(C)(C)C1=CC=C(C=CC(=O)NC2=CC3=C(OCCO3)C=C2)C=C1	3954.5	Standard polar	33892256
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide	CC(C)(C)C1=CC=C(C=CC(=O)NC2=CC3=C(OCCO3)C=C2)C=C1	3200.0	Standard non polar	33892256
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide	CC(C)(C)C1=CC=C(C=CC(=O)NC2=CC3=C(OCCO3)C=C2)C=C1	3285.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide,1TMS,isomer #1	CC(C)(C)C1=CC=C(C=CC(=O)N(C2=CC=C3OCCOC3=C2)[Si](C)(C)C)C=C1	2970.6	Semi standard non polar	33892256
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide,1TMS,isomer #1	CC(C)(C)C1=CC=C(C=CC(=O)N(C2=CC=C3OCCOC3=C2)[Si](C)(C)C)C=C1	3052.3	Standard non polar	33892256
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide,1TMS,isomer #1	CC(C)(C)C1=CC=C(C=CC(=O)N(C2=CC=C3OCCOC3=C2)[Si](C)(C)C)C=C1	3618.8	Standard polar	33892256
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide,1TBDMS,isomer #1	CC(C)(C)C1=CC=C(C=CC(=O)N(C2=CC=C3OCCOC3=C2)[Si](C)(C)C(C)(C)C)C=C1	3262.0	Semi standard non polar	33892256
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide,1TBDMS,isomer #1	CC(C)(C)C1=CC=C(C=CC(=O)N(C2=CC=C3OCCOC3=C2)[Si](C)(C)C(C)(C)C)C=C1	3264.6	Standard non polar	33892256
3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide,1TBDMS,isomer #1	CC(C)(C)C1=CC=C(C=CC(=O)N(C2=CC=C3OCCOC3=C2)[Si](C)(C)C(C)(C)C)C=C1	3675.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul0-1924000000-30a83344829b0ff1c8a0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide 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 - 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide 10V, Positive-QTOF	splash10-000i-0209000000-566ab7f46fe666ceda6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide 20V, Positive-QTOF	splash10-000i-0309000000-07aa702c54b108f8895c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide 40V, Positive-QTOF	splash10-0a4r-2911000000-20a97a65a6ba0346a5e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide 10V, Negative-QTOF	splash10-000i-0109000000-dc25b1eff7895a6ba8ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide 20V, Negative-QTOF	splash10-0k9i-0619000000-8f8500cd907a5b7823ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide 40V, Negative-QTOF	splash10-07vj-4940000000-9b69c46255253699cb0f	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

592740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

680501

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 3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide (HMDB0248290)

MOL for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

3D MOL for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

3D SDF for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

3D-SDF for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

PDB for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

3D PDB for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

SMILES for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

INCHI for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

Structure for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

3D Structure for HMDB0248290 (3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra