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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:33:44 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037324

Secondary Accession Numbers

HMDB37324

Metabolite Identification

Common Name

Alitame

Description

Alitame is a sweetening agent. It is intensely sweet, approximately 2000 times sweeter than sucrose. Its use is currently (1999) permitted in Australia, New Zealand, Indonesia and China. Alitame is an artificial sweetener developed by Pfizer in the early 1980s and currently marketed in some countries under the brand name Aclame. Like aspartame, alitame is an aspartic acid-containing dipeptide. Most dipeptides are not sweet, but the unexpected discovery of aspartame in 1965 led to a search for similar compounds that shared its sweetness. Alitame is one such second-generation dipeptide sweetener. Neotame, developed by the owners of the NutraSweet brand, is another.

Structure

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

HMDB0037324
     RDKit          3D
Alitame
 47 47  0  0  0  0  0  0  0  0999 V2000
   -1.0866    1.9902   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.7279    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -0.0439   -0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.3659    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    0.0218    2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -1.1384    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -1.4795    1.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845   -0.2882   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    0.0914   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -0.7084   -2.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    1.4049   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0914   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.2595   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.3667    0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -0.4421   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.1029   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.5717   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -0.4824   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.8550   -0.1337 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.6569    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.4965    1.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.9106    1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    2.5291   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.6204   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.7966   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    0.9674    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.3616   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -2.0614    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -2.2040    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.6627    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102   -0.9103   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052    0.6250    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    2.1215   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    1.3396    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -1.4599   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    2.1808   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    1.7956   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.9190   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.4650   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.6785   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.2092   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.4535    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.2885    2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    0.6556    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -1.6782    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -2.6324    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -2.4393    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
M  END


  Mrv0541 02241216142D          

 22 22  0  0  0  0            999 V2000
   -0.3283    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    0.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    2.1755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -3.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -1.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -2.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037324

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)C(N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)

> <INCHI_KEY>
IVBOUFAWPCPFTQ-UHFFFAOYSA-N

> <FORMULA>
C14H25N3O4S

> <MOLECULAR_WEIGHT>
331.431

> <EXACT_MASS>
331.156576993

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.20465759465725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-({1-[(2,2,4,4-tetramethylthietan-3-yl)carbamoyl]ethyl}carbamoyl)propanoic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-2.8917203385291845

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.63466776904799

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4417869413117805

> <JCHEM_PKA_STRONGEST_BASIC>
8.22558816755307

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
83.5821

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alitame

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037324
     RDKit          3D
Alitame
 47 47  0  0  0  0  0  0  0  0999 V2000
   -1.0866    1.9902   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.7279    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -0.0439   -0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.3659    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    0.0218    2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -1.1384    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -1.4795    1.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845   -0.2882   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    0.0914   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -0.7084   -2.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    1.4049   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0914   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.2595   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.3667    0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -0.4421   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.1029   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.5717   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -0.4824   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.8550   -0.1337 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.6569    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.4965    1.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.9106    1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    2.5291   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.6204   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.7966   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    0.9674    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.3616   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -2.0614    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -2.2040    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.6627    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102   -0.9103   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052    0.6250    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    2.1215   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    1.3396    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -1.4599   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    2.1808   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    1.7956   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.9190   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.4650   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.6785   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.2092   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.4535    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.2885    2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    0.6556    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -1.6782    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -2.6324    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -2.4393    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  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      -0.613   2.528   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.839   1.608   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.532   0.076   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.001  -0.231   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.452   2.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.920   2.528   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.686   1.148   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.613   5.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.613   4.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.145   4.213   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.920   4.061   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       0.613  -2.222   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.613  -3.140   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.145  -2.681   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.451  -1.148   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.985  -0.842   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.072  -5.746   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.152  -4.520   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.379  -4.827   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.605  -3.907   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.911  -2.374   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.985  -4.673   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    1    5    7   11                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    6    9                                                       
CONECT   12   13                                                            
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15    3   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0037324
HETATM    1  C1  UNL     1      -1.087   1.990  -0.669  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.072   0.728   0.168  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.271  -0.044  -0.149  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.228  -0.366   0.843  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.042   0.022   2.049  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.461  -1.138   0.589  1.00  0.00           C  
HETATM    7  N2  UNL     1      -5.144  -1.480   1.829  1.00  0.00           N  
HETATM    8  C5  UNL     1      -5.385  -0.288  -0.267  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.821   0.091  -1.560  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.703  -0.708  -2.544  1.00  0.00           O  
HETATM   11  O3  UNL     1      -4.380   1.405  -1.746  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.132  -0.091  -0.084  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.020  -1.260  -0.508  1.00  0.00           O  
HETATM   14  N3  UNL     1       1.459   0.367   0.126  1.00  0.00           N  
HETATM   15  C8  UNL     1       2.606  -0.442  -0.124  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.638   0.103  -1.070  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.884   1.572  -1.026  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.566  -0.482  -2.485  1.00  0.00           C  
HETATM   19  S1  UNL     1       4.891  -0.855  -0.134  1.00  0.00           S  
HETATM   20  C12 UNL     1       3.525  -0.657   1.055  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.699   0.496   1.982  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.177  -1.911   1.815  1.00  0.00           C  
HETATM   23  H1  UNL     1      -2.030   2.529  -0.402  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.250   2.620  -0.293  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.052   1.797  -1.738  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.097   0.967   1.248  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.409  -0.362  -1.116  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.211  -2.061   0.073  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.862  -2.204   1.694  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.478  -1.663   2.611  1.00  0.00           H  
HETATM   31  H9  UNL     1      -6.310  -0.910  -0.439  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.705   0.625   0.276  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.532   2.122  -1.038  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.589   1.340   0.479  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.286  -1.460  -0.501  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.051   2.181  -0.664  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.854   1.796  -0.501  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.079   1.919  -2.083  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.048  -1.465  -2.400  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.564  -0.678  -2.894  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.006   0.209  -3.159  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.300   1.453   1.610  1.00  0.00           H  
HETATM   43  H21 UNL     1       3.201   0.288   2.956  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.809   0.656   2.109  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.877  -1.678   2.868  1.00  0.00           H  
HETATM   46  H24 UNL     1       4.014  -2.632   1.875  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.294  -2.439   1.373  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   12   26
CONECT    3    4   27
CONECT    4    5    5    6
CONECT    6    7    8   28
CONECT    7   29   30
CONECT    8    9   31   32
CONECT    9   10   10   11
CONECT   11   33
CONECT   12   13   13   14
CONECT   14   15   34
CONECT   15   16   20   35
CONECT   16   17   18   19
CONECT   17   36   37   38
CONECT   18   39   40   41
CONECT   19   20
CONECT   20   21   22
CONECT   21   42   43   44
CONECT   22   45   46   47
END

HMDB0037324
     RDKit          3D
Alitame
 47 47  0  0  0  0  0  0  0  0999 V2000
   -1.0866    1.9902   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.7279    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -0.0439   -0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.3659    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    0.0218    2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -1.1384    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -1.4795    1.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845   -0.2882   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    0.0914   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -0.7084   -2.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    1.4049   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0914   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.2595   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.3667    0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -0.4421   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.1029   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.5717   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -0.4824   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.8550   -0.1337 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.6569    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.4965    1.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.9106    1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    2.5291   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.6204   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.7966   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    0.9674    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.3616   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -2.0614    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -2.2040    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.6627    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102   -0.9103   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052    0.6250    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    2.1215   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    1.3396    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -1.4599   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    2.1808   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    1.7956   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.9190   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.4650   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.6785   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.2092   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.4535    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.2885    2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    0.6556    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -1.6782    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -2.6324    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -2.4393    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Alitame anhydrous	HMDB
CP 54802	HMDB
L-a-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide, 9ci	HMDB
3-Amino-3-({1-[(2,2,4,4-tetramethylthietan-3-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)propanoate	Generator

Chemical Formula

C₁₄H₂₅N₃O₄S

Average Molecular Weight

331.431

Monoisotopic Molecular Weight

331.156576993

IUPAC Name

3-amino-3-({1-[(2,2,4,4-tetramethylthietan-3-yl)carbamoyl]ethyl}carbamoyl)propanoic acid

Traditional Name

alitame

CAS Registry Number

80863-62-3

SMILES

CC(NC(=O)C(N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C

InChI Identifier

InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)

InChI Key

IVBOUFAWPCPFTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Heterocyclic fatty acid
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Thietane
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Dialkylthioether
Thioether
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

odorless

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037324)
Cytoplasm (HMDB: HMDB0037324)

Source

Exogenous

Food

Food (HMDB: HMDB0037324)

Not Available

Nutrient (HMDB: HMDB0037324)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	607.00 to 609.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	815.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.508 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-2.9	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.58 m³·mol⁻¹	ChemAxon
Polarizability	34.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	175.354	31661259
DarkChem	[M-H]-	170.668	31661259
DeepCCS	[M+H]+	179.499	30932474
DeepCCS	[M-H]-	177.141	30932474
DeepCCS	[M-2H]-	210.77	30932474
DeepCCS	[M+Na]+	185.997	30932474
AllCCS	[M+H]+	169.9	32859911
AllCCS	[M+H-H2O]+	167.5	32859911
AllCCS	[M+NH4]+	172.0	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	177.7	32859911
AllCCS	[M+Na-2H]-	178.5	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alitame	CC(NC(=O)C(N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C	3376.4	Standard polar	33892256
Alitame	CC(NC(=O)C(N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C	2297.0	Standard non polar	33892256
Alitame	CC(NC(=O)C(N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C	2526.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alitame,1TMS,isomer #1	CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2598.9	Semi standard non polar	33892256
Alitame,1TMS,isomer #2	CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2629.8	Semi standard non polar	33892256
Alitame,1TMS,isomer #3	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2573.8	Semi standard non polar	33892256
Alitame,1TMS,isomer #4	CC(NC(=O)C(N)CC(=O)O)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2539.4	Semi standard non polar	33892256
Alitame,2TMS,isomer #1	CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2591.3	Semi standard non polar	33892256
Alitame,2TMS,isomer #1	CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2491.6	Standard non polar	33892256
Alitame,2TMS,isomer #2	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2517.1	Semi standard non polar	33892256
Alitame,2TMS,isomer #2	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2557.4	Standard non polar	33892256
Alitame,2TMS,isomer #3	CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2518.3	Semi standard non polar	33892256
Alitame,2TMS,isomer #3	CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2520.9	Standard non polar	33892256
Alitame,2TMS,isomer #4	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2604.3	Semi standard non polar	33892256
Alitame,2TMS,isomer #4	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2525.3	Standard non polar	33892256
Alitame,2TMS,isomer #5	CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2757.7	Semi standard non polar	33892256
Alitame,2TMS,isomer #5	CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2571.4	Standard non polar	33892256
Alitame,2TMS,isomer #6	CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2575.5	Semi standard non polar	33892256
Alitame,2TMS,isomer #6	CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2522.5	Standard non polar	33892256
Alitame,2TMS,isomer #7	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2512.4	Semi standard non polar	33892256
Alitame,2TMS,isomer #7	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2561.4	Standard non polar	33892256
Alitame,3TMS,isomer #1	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2569.7	Semi standard non polar	33892256
Alitame,3TMS,isomer #1	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2602.1	Standard non polar	33892256
Alitame,3TMS,isomer #2	CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2698.1	Semi standard non polar	33892256
Alitame,3TMS,isomer #2	CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2641.1	Standard non polar	33892256
Alitame,3TMS,isomer #3	CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2568.0	Semi standard non polar	33892256
Alitame,3TMS,isomer #3	CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2584.5	Standard non polar	33892256
Alitame,3TMS,isomer #4	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2522.6	Semi standard non polar	33892256
Alitame,3TMS,isomer #4	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2667.9	Standard non polar	33892256
Alitame,3TMS,isomer #5	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2593.0	Semi standard non polar	33892256
Alitame,3TMS,isomer #5	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2644.1	Standard non polar	33892256
Alitame,3TMS,isomer #6	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2722.9	Semi standard non polar	33892256
Alitame,3TMS,isomer #6	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2671.5	Standard non polar	33892256
Alitame,3TMS,isomer #7	CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2716.1	Semi standard non polar	33892256
Alitame,3TMS,isomer #7	CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2683.2	Standard non polar	33892256
Alitame,4TMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2612.7	Semi standard non polar	33892256
Alitame,4TMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2713.6	Standard non polar	33892256
Alitame,4TMS,isomer #2	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2711.1	Semi standard non polar	33892256
Alitame,4TMS,isomer #2	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2742.6	Standard non polar	33892256
Alitame,4TMS,isomer #3	CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2715.7	Semi standard non polar	33892256
Alitame,4TMS,isomer #3	CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C	2752.1	Standard non polar	33892256
Alitame,4TMS,isomer #4	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2763.1	Semi standard non polar	33892256
Alitame,4TMS,isomer #4	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2790.0	Standard non polar	33892256
Alitame,5TMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2794.7	Semi standard non polar	33892256
Alitame,5TMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2858.2	Standard non polar	33892256
Alitame,1TBDMS,isomer #1	CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2841.8	Semi standard non polar	33892256
Alitame,1TBDMS,isomer #2	CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2884.1	Semi standard non polar	33892256
Alitame,1TBDMS,isomer #3	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2851.2	Semi standard non polar	33892256
Alitame,1TBDMS,isomer #4	CC(NC(=O)C(N)CC(=O)O)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	2828.1	Semi standard non polar	33892256
Alitame,2TBDMS,isomer #1	CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	3046.1	Semi standard non polar	33892256
Alitame,2TBDMS,isomer #1	CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2928.3	Standard non polar	33892256
Alitame,2TBDMS,isomer #2	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2995.9	Semi standard non polar	33892256
Alitame,2TBDMS,isomer #2	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.3	Standard non polar	33892256
Alitame,2TBDMS,isomer #3	CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	3002.5	Semi standard non polar	33892256
Alitame,2TBDMS,isomer #3	CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	2965.9	Standard non polar	33892256
Alitame,2TBDMS,isomer #4	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3091.0	Semi standard non polar	33892256
Alitame,2TBDMS,isomer #4	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2937.2	Standard non polar	33892256
Alitame,2TBDMS,isomer #5	CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	3186.4	Semi standard non polar	33892256
Alitame,2TBDMS,isomer #5	CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	2978.5	Standard non polar	33892256
Alitame,2TBDMS,isomer #6	CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	3072.9	Semi standard non polar	33892256
Alitame,2TBDMS,isomer #6	CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	2945.2	Standard non polar	33892256
Alitame,2TBDMS,isomer #7	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3023.4	Semi standard non polar	33892256
Alitame,2TBDMS,isomer #7	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2970.0	Standard non polar	33892256
Alitame,3TBDMS,isomer #1	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.4	Semi standard non polar	33892256
Alitame,3TBDMS,isomer #1	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3184.1	Standard non polar	33892256
Alitame,3TBDMS,isomer #2	CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	3359.7	Semi standard non polar	33892256
Alitame,3TBDMS,isomer #2	CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1C(C)(C)SC1(C)C	3215.1	Standard non polar	33892256
Alitame,3TBDMS,isomer #3	CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	3225.0	Semi standard non polar	33892256
Alitame,3TBDMS,isomer #3	CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	3175.9	Standard non polar	33892256
Alitame,3TBDMS,isomer #4	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3204.1	Semi standard non polar	33892256
Alitame,3TBDMS,isomer #4	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3240.7	Standard non polar	33892256
Alitame,3TBDMS,isomer #5	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.6	Semi standard non polar	33892256
Alitame,3TBDMS,isomer #5	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.6	Standard non polar	33892256
Alitame,3TBDMS,isomer #6	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.7	Semi standard non polar	33892256
Alitame,3TBDMS,isomer #6	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.2	Standard non polar	33892256
Alitame,3TBDMS,isomer #7	CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	3395.4	Semi standard non polar	33892256
Alitame,3TBDMS,isomer #7	CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	3235.4	Standard non polar	33892256
Alitame,4TBDMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.6	Semi standard non polar	33892256
Alitame,4TBDMS,isomer #1	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3429.5	Standard non polar	33892256
Alitame,4TBDMS,isomer #2	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.3	Semi standard non polar	33892256
Alitame,4TBDMS,isomer #2	CC(C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3449.7	Standard non polar	33892256
Alitame,4TBDMS,isomer #3	CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	3579.4	Semi standard non polar	33892256
Alitame,4TBDMS,isomer #3	CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C	3460.7	Standard non polar	33892256
Alitame,4TBDMS,isomer #4	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3632.4	Semi standard non polar	33892256
Alitame,4TBDMS,isomer #4	CC(C(=O)N(C1C(C)(C)SC1(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3466.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alitame GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9210000000-4cdf6e7e80488d51555b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alitame GC-MS (1 TMS) - 70eV, Positive	splash10-03di-5921000000-fdcb9ea3ddec59a37bfe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alitame 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 - Alitame 10V, Positive-QTOF	splash10-00l6-3945000000-0bd0eeadd4819d5c1f76	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 20V, Positive-QTOF	splash10-0006-9810000000-051faf0c09eb82b8daf5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 40V, Positive-QTOF	splash10-0006-9400000000-2ca2d749c1fecfc3a8c3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 10V, Negative-QTOF	splash10-00dl-8090000000-0eb1eaed711710b45775	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 20V, Negative-QTOF	splash10-00xr-9782000000-f39f046dc87fffd9835a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 40V, Negative-QTOF	splash10-0006-4900000000-1c81f6f6aa53c4da90ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 10V, Negative-QTOF	splash10-01q9-0119000000-cd6b8aba2d389740f471	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 20V, Negative-QTOF	splash10-006x-8922000000-44a9563c084b102b49a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 40V, Negative-QTOF	splash10-006y-9200000000-a4be7c358edc47c96f7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 10V, Positive-QTOF	splash10-01q9-0339000000-edc13ac479750b63f935	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 20V, Positive-QTOF	splash10-0007-3932000000-5a5b38c9cac87e8e431b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alitame 40V, Positive-QTOF	splash10-0006-8900000000-7a9aafc3a0f5b1707dae	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016344

KNApSAcK ID

Not Available

Chemspider ID

13996684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alitame

METLIN ID

Not Available

PubChem Compound

13362146

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002231

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 Alitame (HMDB0037324)

MOL for HMDB0037324 (Alitame)

3D MOL for HMDB0037324 (Alitame)

3D SDF for HMDB0037324 (Alitame)

3D-SDF for HMDB0037324 (Alitame)

PDB for HMDB0037324 (Alitame)

3D PDB for HMDB0037324 (Alitame)

SMILES for HMDB0037324 (Alitame)

INCHI for HMDB0037324 (Alitame)

Structure for HMDB0037324 (Alitame)

3D Structure for HMDB0037324 (Alitame)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra