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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:33:53 UTC

Update Date

2021-09-26 23:13:59 UTC

HMDB ID

HMDB0257549

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-

Description

beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-alanine, n-(n-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-l-phenylalanyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- 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

  Mrv1652309112120342D          

 36 38  0  0  0  0            999 V2000
    1.2195   -7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -6.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -6.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3263   -7.8650    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
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 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END

HMDB0257549
     RDKit          3D
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phen...
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.5894   -3.2091    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -2.6938   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -3.2532   -2.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7450   -0.8951   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    0.1744   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.8544   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.5300    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6916    2.5238    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 35 70  1  0
M  END

  Mrv1652309112120342D          

 36 38  0  0  0  0            999 V2000
    1.2195   -7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257549

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)NCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)

> <INCHI_KEY>
GWLFRMJMKXSMSR-UHFFFAOYSA-N

> <FORMULA>
C27H34N2O7

> <MOLECULAR_WEIGHT>
498.576

> <EXACT_MASS>
498.236601443

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.006197745694095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-({1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-phenylpropan-2-yl}amino)-3-phenylpropanamido]propanoic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.397473892867292

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.275746972770587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8094239227043394

> <JCHEM_PKA_STRONGEST_BASIC>
5.44995954363022

> <JCHEM_POLAR_SURFACE_AREA>
123.19000000000001

> <JCHEM_REFRACTIVITY>
131.82219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-({1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-phenylpropan-2-yl}amino)-3-phenylpropanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257549
     RDKit          3D
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phen...
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.5894   -3.2091    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -2.6938   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -3.2532   -2.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -3.1225   -1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -2.1679   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -0.8951   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    0.1744   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.8544   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.5300    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -0.6623    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    1.5301    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.5238    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    3.5737    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    3.3959    2.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    4.3556    3.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    5.5137    2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    5.7278    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    4.7677    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.8930    1.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -0.0515    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.7527    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -1.4338    2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -0.7957    3.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -1.4404    4.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -2.7337    4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -3.3860    3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -2.7342    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.6862   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    1.9296   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -0.0607   -2.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354    0.5992   -3.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -0.4242   -4.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    0.2830   -5.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427    1.5280   -5.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -0.4828   -6.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -1.3285   -1.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -4.2101   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -3.3389    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -2.4962    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934   -4.2125   -2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -3.4568   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -2.4913   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -2.2187   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -2.3428    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -0.5353   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9659   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -0.2751    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    2.0816   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    3.0145    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.9816    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    2.4741    3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    4.1547    4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    6.2560    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    6.6537    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    4.9332    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.5407    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -0.8157   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.0714    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.4201    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    0.2358    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.9093    5.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -3.2371    5.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -4.3902    2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -3.2431    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -1.1238   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040    1.2182   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.2099   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -1.1126   -4.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579   -1.0260   -3.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838   -1.1740   -6.2521 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  6 36  1  0
 36  2  1  0
 18 13  1  0
 27 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 35 70  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       2.276 -13.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770 -13.150   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.770 -13.150   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.246 -11.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.246 -11.685   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       9.336  -8.470   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670  -8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337 -10.780   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.609 -14.681   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   36                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   11   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    2                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0257549
HETATM    1  C1  UNL     1       5.589  -3.209   0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.100  -2.694  -1.326  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.061  -3.253  -2.385  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.824  -3.123  -1.645  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.052  -2.168  -0.949  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.745  -0.895  -1.363  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.711   0.174  -0.334  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.557   0.854  -0.085  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.338   0.530   0.393  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.146  -0.662   0.714  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.220   1.530   0.553  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.692   2.524   1.623  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.288   3.574   1.907  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.214   3.396   2.907  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.162   4.356   3.209  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.171   5.514   2.486  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.266   5.728   1.482  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.321   4.768   1.183  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.959   0.893   1.004  1.00  0.00           N  
HETATM   20  C16 UNL     1      -1.511  -0.052   0.088  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.674  -0.753   0.794  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.149  -1.434   2.005  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.093  -0.796   3.229  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.602  -1.440   4.349  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.153  -2.734   4.290  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.203  -3.386   3.072  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.697  -2.734   1.947  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.134   0.686  -1.067  1.00  0.00           C  
HETATM   29  O4  UNL     1      -2.137   1.930  -1.120  1.00  0.00           O  
HETATM   30  N2  UNL     1      -2.725  -0.061  -2.108  1.00  0.00           N  
HETATM   31  C25 UNL     1      -3.335   0.599  -3.240  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.891  -0.424  -4.213  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.511   0.283  -5.362  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.543   1.528  -5.463  1.00  0.00           O  
HETATM   35  O6  UNL     1      -5.075  -0.483  -6.360  1.00  0.00           O  
HETATM   36  O7  UNL     1       5.106  -1.328  -1.410  1.00  0.00           O  
HETATM   37  H1  UNL     1       6.035  -4.210  -0.169  1.00  0.00           H  
HETATM   38  H2  UNL     1       4.805  -3.339   0.757  1.00  0.00           H  
HETATM   39  H3  UNL     1       6.374  -2.496   0.344  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.693  -4.213  -2.777  1.00  0.00           H  
HETATM   41  H5  UNL     1       7.058  -3.457  -1.930  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.206  -2.491  -3.161  1.00  0.00           H  
HETATM   43  H7  UNL     1       1.999  -2.219  -1.263  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.137  -2.343   0.140  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.416  -0.535  -2.351  1.00  0.00           H  
HETATM   46  H10 UNL     1       4.490   0.966  -0.606  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.183  -0.275   0.591  1.00  0.00           H  
HETATM   48  H12 UNL     1       0.063   2.082  -0.393  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.600   3.014   1.200  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.039   1.982   2.523  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.187   2.474   3.471  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.864   4.155   4.010  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.928   6.256   2.741  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.304   6.654   0.933  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.393   4.933   0.394  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.688   1.541   1.343  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.854  -0.816  -0.301  1.00  0.00           H  
HETATM   58  H22 UNL     1      -3.339   0.071   1.153  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.213  -1.420   0.111  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.451   0.236   3.272  1.00  0.00           H  
HETATM   61  H25 UNL     1      -1.571  -0.909   5.295  1.00  0.00           H  
HETATM   62  H26 UNL     1      -0.770  -3.237   5.163  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.868  -4.390   2.967  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.735  -3.243   1.009  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.732  -1.124  -2.079  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.204   1.218  -2.899  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.584   1.210  -3.779  1.00  0.00           H  
HETATM   68  H32 UNL     1      -3.086  -1.113  -4.566  1.00  0.00           H  
HETATM   69  H33 UNL     1      -4.658  -1.026  -3.708  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.784  -1.174  -6.252  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   36
CONECT    3   40   41   42
CONECT    4    5
CONECT    5    6   43   44
CONECT    6    7   36   45
CONECT    7    8   46   47
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   19   48
CONECT   12   13   49   50
CONECT   13   14   14   18
CONECT   14   15   51
CONECT   15   16   16   52
CONECT   16   17   53
CONECT   17   18   18   54
CONECT   18   55
CONECT   19   20   56
CONECT   20   21   28   57
CONECT   21   22   58   59
CONECT   22   23   23   27
CONECT   23   24   60
CONECT   24   25   25   61
CONECT   25   26   62
CONECT   26   27   27   63
CONECT   27   64
CONECT   28   29   29   30
CONECT   30   31   65
CONECT   31   32   66   67
CONECT   32   33   68   69
CONECT   33   34   34   35
CONECT   35   70
END

HMDB0257549
     RDKit          3D
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phen...
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.5894   -3.2091    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -2.6938   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -3.2532   -2.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -3.1225   -1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -2.1679   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -0.8951   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    0.1744   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.8544   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.5300    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -0.6623    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    1.5301    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.5238    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    3.5737    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    3.3959    2.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    4.3556    3.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    5.5137    2.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    5.7278    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    4.7677    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.8930    1.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -0.0515    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.7527    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -1.4338    2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -0.7957    3.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -1.4404    4.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -2.7337    4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -3.3860    3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -2.7342    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.6862   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    1.9296   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -0.0607   -2.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354    0.5992   -3.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -0.4242   -4.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    0.2830   -5.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427    1.5280   -5.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -0.4828   -6.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -1.3285   -1.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -4.2101   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -3.3389    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -2.4962    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934   -4.2125   -2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -3.4568   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -2.4913   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -2.2187   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -2.3428    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -0.5353   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9659   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -0.2751    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    2.0816   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    3.0145    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.9816    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    2.4741    3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    4.1547    4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    6.2560    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    6.6537    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    4.9332    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.5407    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -0.8157   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.0714    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.4201    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    0.2358    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.9093    5.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -3.2371    5.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -4.3902    2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -3.2431    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -1.1238   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040    1.2182   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.2099   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -1.1126   -4.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579   -1.0260   -3.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838   -1.1740   -6.2521 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  6 36  1  0
 36  2  1  0
 18 13  1  0
 27 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 35 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{[2-({1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-phenylpropan-2-yl}amino)-1-hydroxy-3-phenylpropylidene]amino}propanoate	HMDB

Chemical Formula

C₂₇H₃₄N₂O₇

Average Molecular Weight

498.576

Monoisotopic Molecular Weight

498.236601443

IUPAC Name

3-[2-({1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-phenylpropan-2-yl}amino)-3-phenylpropanamido]propanoic acid

Traditional Name

3-[2-({1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-phenylpropan-2-yl}amino)-3-phenylpropanamido]propanoic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)NCCC(O)=O)O1

InChI Identifier

InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)

InChI Key

GWLFRMJMKXSMSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Alpha-amino acid ester
Alpha-amino acid amide
Beta amino acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Ketal
Aralkylamine
Fatty acid ester
Fatty acyl
Benzenoid
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Meta-dioxolane
Amino acid
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.63	ALOGPS
logP	1.4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	5.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.19 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	131.82 m³·mol⁻¹	ChemAxon
Polarizability	53.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.007	30932474
DeepCCS	[M-H]-	216.649	30932474
DeepCCS	[M-2H]-	250.51	30932474
DeepCCS	[M+Na]+	226.223	30932474
AllCCS	[M+H]+	220.7	32859911
AllCCS	[M+H-H2O]+	218.9	32859911
AllCCS	[M+NH4]+	222.3	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)NCCC(O)=O)O1	4691.4	Standard polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)NCCC(O)=O)O1	2805.5	Standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)NCCC(O)=O)O1	3585.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)NCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)O1	3565.0	Semi standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)NCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)O1	3332.0	Standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)NCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)O1	4727.9	Standard polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TMS,isomer #2	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)O1	3567.2	Semi standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TMS,isomer #2	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)O1	3354.8	Standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TMS,isomer #2	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)O1	4708.6	Standard polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TMS,isomer #3	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)O1	3609.1	Semi standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TMS,isomer #3	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)O1	3380.2	Standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TMS,isomer #3	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)O1	4813.8	Standard polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,3TMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O1	3551.2	Semi standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,3TMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O1	3395.8	Standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,3TMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O1	4530.9	Standard polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TBDMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3965.8	Semi standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TBDMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3679.9	Standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TBDMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	4777.9	Standard polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TBDMS,isomer #2	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3943.2	Semi standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TBDMS,isomer #2	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3708.8	Standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TBDMS,isomer #2	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)NC(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	4765.1	Standard polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TBDMS,isomer #3	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	4032.9	Semi standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TBDMS,isomer #3	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3720.7	Standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,2TBDMS,isomer #3	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	4871.4	Standard polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,3TBDMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	4122.9	Semi standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,3TBDMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3893.8	Standard non polar	33892256
beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-,3TBDMS,isomer #1	CC1(C)OCC(COC(=O)C(CC2=CC=CC=C2)N(C(CC2=CC=CC=C2)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	4619.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3119200000-189f2102f2eb4c28cd03	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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

8272956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10097422

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 beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)- (HMDB0257549)

MOL for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

3D MOL for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

3D SDF for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

3D-SDF for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

PDB for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

3D PDB for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

SMILES for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

INCHI for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

Structure for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

3D Structure for HMDB0257549 (beta-Alanine, N-(N-(2-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)-2-oxo-1-(phenylmethyl)ethyl)-L-phenylalanyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra