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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 19:26:31 UTC

Update Date

2022-09-22 18:34:25 UTC

HMDB ID

HMDB0034566

Secondary Accession Numbers

HMDB34566

Metabolite Identification

Common Name

Neotame

Description

Potential high-intensity sweetener, sweetness variously stated to be 40 x sucrose and 7000-13000 x sucrose Neotame is an artificial sweetener made by NutraSweet that is between 7,000 and 13,000 times sweeter than sucrose (table sugar). In the European Union it is known by the E number E961. Neotame is moderately heat stable and extremely potent. Neotame is rapidly metabolized, completely eliminated, and does not accumulate in the body

Structure

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

  Mrv0541 02241218512D          

 27 27  0  0  0  0            999 V2000
   -2.8493    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    1.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0034566
     RDKit          3D
Neotame
 57 57  0  0  0  0  0  0  0  0999 V2000
   -4.9302   -3.0116   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.7820   -2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.3713   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -2.1488   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.1326   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    1.0931   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    1.3068   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    2.0529    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    2.2409    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    1.6782    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    0.9288    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649    0.7623   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0021   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.2652   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    0.3815   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.3990    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.6690    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -2.0481    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.7502    1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.6735    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.6881   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.2349   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    0.1994   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    0.4124   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    0.8307   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    1.5619    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -0.8300    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -3.8191   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -3.2964   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -2.8415   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.1517   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.9695   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    1.0457   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    2.4994    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    2.8237    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534    1.8215    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2997    0.4892    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    0.1654   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.0977    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.3665    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -0.4870    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -0.5435    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -3.5249   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    1.6951   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.5471   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -1.1754   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    1.1716   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.5479   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977    1.1206   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -0.0296   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    1.6781   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    1.8115    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.2531    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    2.4462   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -1.7599   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -0.8831    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -0.8033    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

  Mrv0541 02241218512D          

 27 27  0  0  0  0            999 V2000
   -2.8493    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    1.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034566

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)

> <INCHI_KEY>
HLIAVLHNDJUHFG-UHFFFAOYSA-N

> <FORMULA>
C20H30N2O5

> <MOLECULAR_WEIGHT>
378.4626

> <EXACT_MASS>
378.21547208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8467633208746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3,3-dimethylbutyl)amino]-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.08332551252345978

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.450348417285248

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.601769523678115

> <JCHEM_PKA_STRONGEST_BASIC>
9.224138396974931

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
100.8901

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,3-dimethylbutyl)amino]-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034566
     RDKit          3D
Neotame
 57 57  0  0  0  0  0  0  0  0999 V2000
   -4.9302   -3.0116   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.7820   -2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.3713   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -2.1488   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.1326   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    1.0931   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    1.3068   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    2.0529    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    2.2409    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    1.6782    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    0.9288    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649    0.7623   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0021   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.2652   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    0.3815   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.3990    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.6690    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -2.0481    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.7502    1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.6735    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.6881   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.2349   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    0.1994   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    0.4124   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    0.8307   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    1.5619    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -0.8300    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -3.8191   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -3.2964   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -2.8415   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.1517   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.9695   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    1.0457   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    2.4994    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    2.8237    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534    1.8215    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2997    0.4892    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    0.1654   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.0977    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.3665    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -0.4870    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -0.5435    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -3.5249   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    1.6951   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.5471   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -1.1754   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    1.1716   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.5479   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977    1.1206   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -0.0296   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    1.6781   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    1.8115    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.2531    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    2.4462   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -1.7599   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -0.8831    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -0.8033    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.319   0.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.707   0.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.707   2.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.319   3.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.086   2.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.086   0.910   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.543   0.138   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.311   1.063   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.076   0.295   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.464   0.910   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.697  -0.015   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.086   0.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.472   0.138   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.707   0.910   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.076   3.375   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.311   2.604   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.390   3.685   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.926   2.296   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.697  -1.556   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       5.484  -1.402   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.809   3.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.467  -2.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.239  -1.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.989  -2.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.217  -1.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.989  -3.685   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.219  -2.975   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    8   15   17                                                  
CONECT   17   16   21                                                       
CONECT   18   10                                                            
CONECT   19   11   22                                                       
CONECT   20   13                                                            
CONECT   21   17                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0034566
HETATM    1  C1  UNL     1      -4.930  -3.012  -1.901  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.231  -1.782  -2.118  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.222  -1.371  -1.257  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.974  -2.149  -0.291  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.462  -0.133  -1.406  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.352   1.093  -1.484  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.196   1.307  -0.310  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.790   2.053   0.774  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.629   2.241   1.879  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.885   1.678   1.901  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.314   0.929   0.832  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.465   0.762  -0.240  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.468   0.002  -0.361  1.00  0.00           N  
HETATM   14  C11 UNL     1      -0.100   0.265  -0.646  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.225   0.382  -1.844  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.903   0.399   0.440  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.758  -0.669   1.458  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.900  -2.048   1.051  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.854  -2.750   1.471  1.00  0.00           O  
HETATM   20  O5  UNL     1       0.018  -2.674   0.192  1.00  0.00           O  
HETATM   21  N2  UNL     1       2.189   0.688  -0.064  1.00  0.00           N  
HETATM   22  C15 UNL     1       2.836  -0.235  -0.903  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.204   0.199  -1.375  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.208   0.412  -0.279  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.536   0.831  -0.906  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.772   1.562   0.591  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.421  -0.830   0.552  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.571  -3.819  -2.550  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.731  -3.296  -0.841  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.992  -2.842  -2.086  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.897  -0.152  -2.379  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.662   1.969  -1.612  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.944   1.046  -2.431  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.814   2.499   0.771  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.332   2.824   2.742  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.553   1.822   2.766  1.00  0.00           H  
HETATM   37  H10 UNL     1      -7.300   0.489   0.850  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.844   0.165  -1.063  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.766  -0.098   0.630  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.618   1.366   1.026  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.442  -0.487   2.345  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.268  -0.544   1.924  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.214  -3.525  -0.317  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.313   1.695  -0.345  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.290  -0.547  -1.807  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.026  -1.175  -0.302  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.138   1.172  -1.947  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.647  -0.548  -2.076  1.00  0.00           H  
HETATM   49  H22 UNL     1       7.198   1.121  -0.059  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.969  -0.030  -1.440  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.298   1.678  -1.568  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.678   1.811   1.222  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.992   1.253   1.306  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.519   2.446  -0.022  1.00  0.00           H  
HETATM   55  H28 UNL     1       5.400  -1.760  -0.047  1.00  0.00           H  
HETATM   56  H29 UNL     1       4.683  -0.883   1.365  1.00  0.00           H  
HETATM   57  H30 UNL     1       6.441  -0.803   1.020  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   31
CONECT    6    7   32   33
CONECT    7    8    8   12
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   38
CONECT   13   14   39
CONECT   14   15   15   16
CONECT   16   17   21   40
CONECT   17   18   41   42
CONECT   18   19   19   20
CONECT   20   43
CONECT   21   22   44
CONECT   22   23   45   46
CONECT   23   24   47   48
CONECT   24   25   26   27
CONECT   25   49   50   51
CONECT   26   52   53   54
CONECT   27   55   56   57
END

HMDB0034566
     RDKit          3D
Neotame
 57 57  0  0  0  0  0  0  0  0999 V2000
   -4.9302   -3.0116   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.7820   -2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.3713   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -2.1488   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.1326   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    1.0931   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    1.3068   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    2.0529    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    2.2409    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    1.6782    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    0.9288    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649    0.7623   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0021   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.2652   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    0.3815   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.3990    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.6690    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -2.0481    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.7502    1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.6735    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.6881   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.2349   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    0.1994   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    0.4124   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    0.8307   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    1.5619    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -0.8300    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -3.8191   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -3.2964   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -2.8415   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.1517   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.9695   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    1.0457   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    2.4994    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    2.8237    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534    1.8215    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2997    0.4892    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    0.1654   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.0977    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.3665    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -0.4870    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -0.5435    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -3.5249   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    1.6951   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.5471   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -1.1754   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    1.1716   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.5479   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977    1.1206   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -0.0296   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    1.6781   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    1.8115    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.2531    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    2.4462   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -1.7599   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -0.8831    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -0.8033    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[(3,3-Dimethylbutyl)amino]-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]propanoate	HMDB

Chemical Formula

C₂₀H₃₀N₂O₅

Average Molecular Weight

378.4626

Monoisotopic Molecular Weight

378.21547208

IUPAC Name

3-[(3,3-dimethylbutyl)amino]-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid

Traditional Name

3-[(3,3-dimethylbutyl)amino]-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid

CAS Registry Number

165450-17-9

SMILES

COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCC(C)(C)C

InChI Identifier

InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)

InChI Key

HLIAVLHNDJUHFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenylalanine or derivatives
Aspartic acid or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Methyl ester
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Carboxamide group
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Amine
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034566)
Cytoplasm (HMDB: HMDB0034566)

Source

Exogenous

Exogenous (HMDB: HMDB0034566)

Food

Food (HMDB: HMDB0034566)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034566)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	80 - 83 °C	Not Available
Boiling Point	565.27 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	14.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.834 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	0.42	ALOGPS
logP	-0.083	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	100.89 m³·mol⁻¹	ChemAxon
Polarizability	40.85 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
DarkChem	[M+H]+	191.676	31661259
DarkChem	[M-H]-	185.263	31661259
DeepCCS	[M+H]+	190.004	30932474
DeepCCS	[M-H]-	187.646	30932474
DeepCCS	[M-2H]-	221.875	30932474
DeepCCS	[M+Na]+	197.103	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	191.9	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	194.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neotame	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCC(C)(C)C	3834.1	Standard polar	33892256
Neotame	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCC(C)(C)C	2064.6	Standard non polar	33892256
Neotame	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCC(C)(C)C	2643.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neotame,1TMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C)NCCC(C)(C)C	2621.2	Semi standard non polar	33892256
Neotame,1TMS,isomer #2	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)NCCC(C)(C)C)[Si](C)(C)C	2654.5	Semi standard non polar	33892256
Neotame,1TMS,isomer #3	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N(CCC(C)(C)C)[Si](C)(C)C	2677.2	Semi standard non polar	33892256
Neotame,2TMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)NCCC(C)(C)C)[Si](C)(C)C	2608.1	Semi standard non polar	33892256
Neotame,2TMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)NCCC(C)(C)C)[Si](C)(C)C	2664.0	Standard non polar	33892256
Neotame,2TMS,isomer #2	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C)N(CCC(C)(C)C)[Si](C)(C)C	2624.0	Semi standard non polar	33892256
Neotame,2TMS,isomer #2	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C)N(CCC(C)(C)C)[Si](C)(C)C	2691.5	Standard non polar	33892256
Neotame,2TMS,isomer #3	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2700.6	Semi standard non polar	33892256
Neotame,2TMS,isomer #3	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2702.6	Standard non polar	33892256
Neotame,3TMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(CCC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2666.2	Semi standard non polar	33892256
Neotame,3TMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(CCC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2746.4	Standard non polar	33892256
Neotame,1TBDMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NCCC(C)(C)C	2847.2	Semi standard non polar	33892256
Neotame,1TBDMS,isomer #2	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)NCCC(C)(C)C)[Si](C)(C)C(C)(C)C	2912.4	Semi standard non polar	33892256
Neotame,1TBDMS,isomer #3	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N(CCC(C)(C)C)[Si](C)(C)C(C)(C)C	2950.1	Semi standard non polar	33892256
Neotame,2TBDMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NCCC(C)(C)C)[Si](C)(C)C(C)(C)C	3076.6	Semi standard non polar	33892256
Neotame,2TBDMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NCCC(C)(C)C)[Si](C)(C)C(C)(C)C	3037.1	Standard non polar	33892256
Neotame,2TBDMS,isomer #2	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCC(C)(C)C)[Si](C)(C)C(C)(C)C	3140.7	Semi standard non polar	33892256
Neotame,2TBDMS,isomer #2	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCC(C)(C)C)[Si](C)(C)C(C)(C)C	3044.6	Standard non polar	33892256
Neotame,2TBDMS,isomer #3	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.3	Semi standard non polar	33892256
Neotame,2TBDMS,isomer #3	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.1	Standard non polar	33892256
Neotame,3TBDMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.5	Semi standard non polar	33892256
Neotame,3TBDMS,isomer #1	COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neotame GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5923000000-32b316dcb7691f6fc7a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotame GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9082100000-44e7ca6efcad5c7c1c78	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotame 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 - Neotame 10V, Positive-QTOF	splash10-03di-2209000000-d19a9a5790a672e592bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 20V, Positive-QTOF	splash10-00dr-6913000000-200e92bd1750b1e260f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 40V, Positive-QTOF	splash10-009l-9500000000-25d473f3f05cab7dedf0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 10V, Negative-QTOF	splash10-004i-0009000000-8a5a71caeab8b3ff01b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 20V, Negative-QTOF	splash10-0fba-1629000000-62264add783f4a6a781e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 40V, Negative-QTOF	splash10-0fte-3910000000-0c94d574c878a0faf288	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 10V, Positive-QTOF	splash10-004i-0319000000-042ebfb74113212fa423	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 20V, Positive-QTOF	splash10-00di-3962000000-82a43b87b5bd061eb859	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 40V, Positive-QTOF	splash10-0udl-4900000000-5ec7634ce54d82588664	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 10V, Negative-QTOF	splash10-004i-0009000000-fcd4610bdba901fffcc2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 20V, Negative-QTOF	splash10-0kxr-1429000000-4adbcf47f2022f24ef37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotame 40V, Negative-QTOF	splash10-07bf-6941000000-c72b1eb7c2947695b4d6	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB013079

KNApSAcK ID

Not Available

Chemspider ID

3032042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neotame

METLIN ID

Not Available

PubChem Compound

3804937

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1610071

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Neotame (HMDB0034566)

MOL for HMDB0034566 (Neotame)

3D MOL for HMDB0034566 (Neotame)

3D SDF for HMDB0034566 (Neotame)

3D-SDF for HMDB0034566 (Neotame)

PDB for HMDB0034566 (Neotame)

3D PDB for HMDB0034566 (Neotame)

SMILES for HMDB0034566 (Neotame)

INCHI for HMDB0034566 (Neotame)

Structure for HMDB0034566 (Neotame)

3D Structure for HMDB0034566 (Neotame)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra