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Showing metabocard for Advantame (HMDB0248034)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:12:18 UTC
Update Date2021-09-26 22:58:06 UTC
HMDB IDHMDB0248034
Secondary Accession NumbersNone
Metabolite Identification
Common NameAdvantame
DescriptionAdvantame 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. Based on a literature review a significant number of articles have been published on Advantame. This compound has been identified in human blood as reported by (PMID: 31557052 ). Advantame is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Advantame is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248034 (Advantame)


  Mrv1652309112103122D          

 33 34  0  0  0  0            999 V2000
    0.6000   -8.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -7.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -6.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -6.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -5.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -5.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -7.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -5.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -4.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -5.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -4.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -3.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -2.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -4.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -5.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -4.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -4.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282   -3.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153   -3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -4.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116   -5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190   -4.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -5.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -5.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 33  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248034 (Advantame)

HMDB0248034
     RDKit          3D
Advantame
 63 64  0  0  0  0  0  0  0  0999 V2000
   -5.7086   -0.4357   -2.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -0.4681   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    0.4260   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    1.2941   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    0.3161    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.3564    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -0.7226    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -1.9650    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -2.9744    2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043   -2.7906    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892   -1.5626    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5374   -0.5485    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    1.3109    0.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.9330    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.2823    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    1.9372    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    3.1029   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    4.1537    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    4.2359   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    5.0771    1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    1.4072    1.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    0.5805    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    1.1604   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    0.0897   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -0.4981   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.6289   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -2.1757   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226   -1.6263   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497   -2.2033    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571   -3.3542    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -0.5103   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623    0.0696   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    0.0477   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0796    2.3842    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    2.8343   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9431    6.0802    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    2.1199    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -0.3658   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    0.1264    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    1.5870   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    1.9124   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    0.5970   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -0.6828   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -2.0987   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -3.0611    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0631   -3.1579    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945   -4.2126    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    0.8897   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    0.9288   -2.3376 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
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  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
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 16 21  1  0
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 23 24  1  0
 24 25  1  0
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 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
 12  7  1  0
 33 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
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 27 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 32 62  1  0
 33 63  1  0
M  END
Download

3D SDF for HMDB0248034 (Advantame)


  Mrv1652309112103122D          

 33 34  0  0  0  0            999 V2000
    0.6000   -8.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -7.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -6.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -6.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -5.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -5.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -7.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -5.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -4.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -5.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -4.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -3.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -2.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -4.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -5.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -4.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -4.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282   -3.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153   -3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -4.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116   -5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190   -4.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -5.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -5.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -6.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -5.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248034

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCCC1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)

> <INCHI_KEY>
YTKBWWKAVMSYHE-UHFFFAOYSA-N

> <FORMULA>
C24H30N2O7

> <MOLECULAR_WEIGHT>
458.511

> <EXACT_MASS>
458.205301314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.492391272603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.0027444705955061433

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.069757472988226

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3064632742206292

> <JCHEM_PKA_STRONGEST_BASIC>
8.832894880738133

> <JCHEM_POLAR_SURFACE_AREA>
134.19

> <JCHEM_REFRACTIVITY>
120.4055

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248034 (Advantame)

HMDB0248034
     RDKit          3D
Advantame
 63 64  0  0  0  0  0  0  0  0999 V2000
   -5.7086   -0.4357   -2.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -0.4681   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    0.4260   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    1.2941   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    0.3161    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.3564    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -0.7226    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -1.9650    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -2.9744    2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043   -2.7906    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892   -1.5626    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5374   -0.5485    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    1.3109    0.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.9330    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.2823    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    1.9372    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    3.1029   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    4.1537    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    4.2359   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    5.0771    1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    1.4072    1.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    0.5805    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    1.1604   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    0.0897   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -0.4981   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.6289   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -2.1757   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226   -1.6263   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497   -2.2033    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571   -3.3542    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -0.5103   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623    0.0696   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    0.0477   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343   -1.4832   -2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343   -0.0379   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    0.2099   -3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.7153    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739    1.3606    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    0.3515    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081   -2.1052    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928   -3.9290    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9449   -3.5942    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4767   -1.4240    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7988    0.4091    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.3147    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    2.3842    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    2.8343   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    3.6244    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    6.0802    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    2.1199    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -0.3658   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    0.1264    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    1.5870   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    1.9124   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    0.5970   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -0.6828   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -2.0987   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -3.0611    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -3.6140    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0631   -3.1579    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945   -4.2126    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    0.8897   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    0.9288   -2.3376 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
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
 12  7  1  0
 33 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 32 62  1  0
 33 63  1  0
M  END
Download

PDB for HMDB0248034 (Advantame)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.120 -15.349   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.750 -13.854   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.860 -12.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.490 -11.291   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.600 -10.224   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.079 -10.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.449 -12.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.339 -13.213   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.189  -9.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.778  -8.942   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.258  -9.369   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.367  -8.302   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.997  -6.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.518  -6.379   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.408  -7.447   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.148  -4.885   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.847  -8.729   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.217 -10.224   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      12.957  -7.661   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      14.436  -8.088   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.546  -7.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.025  -7.447   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.135  -6.379   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.615  -6.807   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.985  -8.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.875  -9.369   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.395  -8.942   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.806  -9.583   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.696 -10.651   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.286 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.656 -11.505   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.010 -10.864   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END
Download

3D PDB for HMDB0248034 (Advantame)

COMPND    HMDB0248034
HETATM    1  C1  UNL     1      -5.709  -0.436  -2.440  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.005  -0.468  -1.197  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.999   0.426  -0.881  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.717   1.294  -1.752  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.325   0.316   0.429  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.268   0.356   1.605  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.276  -0.723   1.611  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.996  -1.965   2.170  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.944  -2.974   2.192  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.204  -2.791   1.662  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.489  -1.563   1.107  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.537  -0.549   1.084  1.00  0.00           C  
HETATM   13  N1  UNL     1      -2.272   1.311   0.564  1.00  0.00           N  
HETATM   14  C11 UNL     1      -0.918   0.933   0.751  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.608  -0.282   0.804  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.174   1.937   0.890  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.015   3.103  -0.013  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.005   4.154   0.075  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.927   4.236  -0.743  1.00  0.00           O  
HETATM   20  O5  UNL     1       0.935   5.077   1.100  1.00  0.00           O  
HETATM   21  N2  UNL     1       1.454   1.407   1.038  1.00  0.00           N  
HETATM   22  C15 UNL     1       2.064   0.581   0.090  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.465   1.160  -1.228  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.106   0.090  -2.129  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.317  -0.498  -1.518  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.262  -1.629  -0.710  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.397  -2.176  -0.140  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.623  -1.626  -0.349  1.00  0.00           C  
HETATM   29  O6  UNL     1       7.750  -2.203   0.240  1.00  0.00           O  
HETATM   30  C22 UNL     1       7.657  -3.354   1.056  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.706  -0.510  -1.143  1.00  0.00           C  
HETATM   32  O7  UNL     1       7.962   0.070  -1.370  1.00  0.00           O  
HETATM   33  C24 UNL     1       5.577   0.048  -1.719  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.734  -1.483  -2.800  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.734  -0.038  -2.223  1.00  0.00           H  
HETATM   36  H3  UNL     1      -5.157   0.210  -3.143  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.859  -0.715   0.480  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.774   1.361   1.622  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.645   0.352   2.531  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.008  -2.105   2.583  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.693  -3.929   2.634  1.00  0.00           H  
HETATM   42  H9  UNL     1      -7.945  -3.594   1.686  1.00  0.00           H  
HETATM   43  H10 UNL     1      -8.477  -1.424   0.694  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.799   0.409   0.644  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.496   2.315   0.526  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.080   2.384   1.949  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.256   2.834  -1.072  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.982   3.624   0.313  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.943   6.080   0.965  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.124   2.120   1.400  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.457  -0.366  -0.057  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.043   0.126   0.502  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.610   1.587  -1.745  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.292   1.912  -1.088  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.384   0.597  -3.074  1.00  0.00           H  
HETATM   56  H23 UNL     1       2.353  -0.683  -2.397  1.00  0.00           H  
HETATM   57  H24 UNL     1       3.309  -2.099  -0.515  1.00  0.00           H  
HETATM   58  H25 UNL     1       5.313  -3.061   0.487  1.00  0.00           H  
HETATM   59  H26 UNL     1       8.688  -3.614   1.375  1.00  0.00           H  
HETATM   60  H27 UNL     1       7.063  -3.158   1.982  1.00  0.00           H  
HETATM   61  H28 UNL     1       7.195  -4.213   0.523  1.00  0.00           H  
HETATM   62  H29 UNL     1       8.077   0.890  -1.943  1.00  0.00           H  
HETATM   63  H30 UNL     1       5.690   0.929  -2.338  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   37
CONECT    6    7   38   39
CONECT    7    8    8   12
CONECT    8    9   40
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12   12   43
CONECT   12   44
CONECT   13   14   45
CONECT   14   15   15   16
CONECT   16   17   21   46
CONECT   17   18   47   48
CONECT   18   19   19   20
CONECT   20   49
CONECT   21   22   50
CONECT   22   23   51   52
CONECT   23   24   53   54
CONECT   24   25   55   56
CONECT   25   26   26   33
CONECT   26   27   57
CONECT   27   28   28   58
CONECT   28   29   31
CONECT   29   30
CONECT   30   59   60   61
CONECT   31   32   33   33
CONECT   32   62
CONECT   33   63
END
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SMILES for HMDB0248034 (Advantame)

COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCCC1=CC(O)=C(OC)C=C1
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INCHI for HMDB0248034 (Advantame)

InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC24H30N2O7
Average Molecular Weight458.511
Monoisotopic Molecular Weight458.205301314
IUPAC Name3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid
Traditional Name3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid
CAS Registry NumberNot Available
SMILES
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCCC1=CC(O)=C(OC)C=C1
InChI Identifier
InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)
InChI KeyYTKBWWKAVMSYHE-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
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
  • Amphetamine or derivatives
  • Methoxyphenol
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Phenylpropylamine
  • Anisole
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acid ester
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Fatty acyl
  • N-acyl-amine
  • Fatty amide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Methyl ester
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Ether
  • Secondary aliphatic amine
  • Carboxylic acid
  • Secondary amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Amine
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.9ALOGPS
logP0.0027ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.31ChemAxon
pKa (Strongest Basic)8.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area134.19 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity120.41 m³·mol⁻¹ChemAxon
Polarizability48.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+201.9630932474
DeepCCS[M-H]-199.56430932474
DeepCCS[M-2H]-232.71630932474
DeepCCS[M+Na]+208.030932474
AllCCS[M+H]+210.732859911
AllCCS[M+H-H2O]+208.832859911
AllCCS[M+NH4]+212.432859911
AllCCS[M+Na]+212.932859911
AllCCS[M-H]-201.332859911
AllCCS[M+Na-2H]-202.432859911
AllCCS[M+HCOO]-203.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.7342 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.97 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1767.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid183.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid169.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid166.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid95.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid405.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid395.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)503.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid974.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid500.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1238.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid258.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate295.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA292.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water38.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AdvantameCOC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCCC1=CC(O)=C(OC)C=C15092.3Standard polar33892256
AdvantameCOC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCCC1=CC(O)=C(OC)C=C12967.2Standard non polar33892256
AdvantameCOC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCCC1=CC(O)=C(OC)C=C13566.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Advantame,3TMS,isomer #1COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)NCCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C3475.6Semi standard non polar33892256
Advantame,3TMS,isomer #1COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)NCCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C3379.7Standard non polar33892256
Advantame,3TMS,isomer #1COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)NCCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C4326.8Standard polar33892256
Advantame,3TMS,isomer #2COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C3538.1Semi standard non polar33892256
Advantame,3TMS,isomer #2COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C3398.8Standard non polar33892256
Advantame,3TMS,isomer #2COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C4457.7Standard polar33892256
Advantame,3TMS,isomer #3COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(CCCC1=CC=C(OC)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C3512.7Semi standard non polar33892256
Advantame,3TMS,isomer #3COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(CCCC1=CC=C(OC)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C3419.2Standard non polar33892256
Advantame,3TMS,isomer #3COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(CCCC1=CC=C(OC)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C4497.9Standard polar33892256
Advantame,3TMS,isomer #4COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C3574.7Semi standard non polar33892256
Advantame,3TMS,isomer #4COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C3425.3Standard non polar33892256
Advantame,3TMS,isomer #4COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C4491.9Standard polar33892256
Advantame,4TMS,isomer #1COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C3565.3Semi standard non polar33892256
Advantame,4TMS,isomer #1COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C3440.1Standard non polar33892256
Advantame,4TMS,isomer #1COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C4201.9Standard polar33892256
Advantame,3TBDMS,isomer #1COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NCCCC1=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C4080.5Semi standard non polar33892256
Advantame,3TBDMS,isomer #1COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NCCCC1=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3905.4Standard non polar33892256
Advantame,3TBDMS,isomer #1COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)NCCCC1=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C4452.8Standard polar33892256
Advantame,3TBDMS,isomer #2COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C4212.6Semi standard non polar33892256
Advantame,3TBDMS,isomer #2COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3895.5Standard non polar33892256
Advantame,3TBDMS,isomer #2COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C4551.9Standard polar33892256
Advantame,3TBDMS,isomer #3COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCCC1=CC=C(OC)C(O)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4218.5Semi standard non polar33892256
Advantame,3TBDMS,isomer #3COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCCC1=CC=C(OC)C(O)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3938.8Standard non polar33892256
Advantame,3TBDMS,isomer #3COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N(CCCC1=CC=C(OC)C(O)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4588.4Standard polar33892256
Advantame,3TBDMS,isomer #4COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4262.5Semi standard non polar33892256
Advantame,3TBDMS,isomer #4COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3920.2Standard non polar33892256
Advantame,3TBDMS,isomer #4COC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)O)N(CCCC1=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4592.0Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10617613
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAdvantame
METLIN IDNot Available
PubChem Compound21872043
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]