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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:35:47 UTC

Update Date

2021-09-24 12:35:48 UTC

HMDB ID

HMDB0304811

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pro-Pro-Phe

Description

Pro-Pro-Phe belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Pro-Pro-Phe has been detected, but not quantified in, milk (cow). This could make pro-pro-phe a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pro-Pro-Phe.

Structure

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


  Mrv1652304032019082D          

 26 28  0  0  0  0            999 V2000
    5.4568    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    5.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    7.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    5.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    5.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    2.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -0.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7377    3.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    1.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    3.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    4.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  4  0  0  0
 21 17  2  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0304811
     RDKit          3D
Pro-Pro-Phe
 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2511    2.3051   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    1.4761   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    1.9656   -1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.0550   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -0.3768    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.2467   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.2989   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734   -1.2227   -2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -0.0732   -2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748    0.9946   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    0.8919   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.0802    0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914    0.1509    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.5313   -0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    0.0169    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -0.4055    2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.8610    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -2.2722    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -1.0964    1.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -1.0403    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -2.1530    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    0.2470    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.9585   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    1.5093   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    1.3061   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -0.0132    0.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    2.6543   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.6024   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -1.4541    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    0.1943    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -2.2326   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -2.1015   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877   -0.0204   -3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.8818   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    1.7558   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    0.2261   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    0.9783    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.3589    3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    0.1969    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -2.0437    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -2.4893    3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -2.5797    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -3.1607    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    0.8223    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.7606   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    0.2017   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467    0.8387   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    2.5584   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418    1.3440   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629    2.0212    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957   -0.6594   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11  6  1  0
 19 15  1  0
 26 22  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv1652304032019082D          

 26 28  0  0  0  0            999 V2000
    5.4568    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    5.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    7.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    5.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    5.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    2.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -0.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7377    3.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    1.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    3.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    4.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  4  0  0  0
 21 17  2  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304811

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O4/c23-17(21-15(19(25)26)12-13-6-2-1-3-7-13)16-9-5-11-22(16)18(24)14-8-4-10-20-14/h1-3,6-7,14-16,20H,4-5,8-12H2,(H,21,23)(H,25,26)

> <INCHI_KEY>
NAIPAPCKKRCMBL-UHFFFAOYSA-N

> <FORMULA>
C19H25N3O4

> <MOLECULAR_WEIGHT>
359.426

> <EXACT_MASS>
359.184506297

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3953692579141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.0580094489956715

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.755992175693714

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5579333009232452

> <JCHEM_PKA_STRONGEST_BASIC>
9.817469798245734

> <JCHEM_POLAR_SURFACE_AREA>
102.23

> <JCHEM_REFRACTIVITY>
95.48889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304811
     RDKit          3D
Pro-Pro-Phe
 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2511    2.3051   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    1.4761   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    1.9656   -1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.0550   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -0.3768    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.2467   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.2989   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734   -1.2227   -2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -0.0732   -2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748    0.9946   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    0.8919   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.0802    0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914    0.1509    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.5313   -0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    0.0169    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -0.4055    2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.8610    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -2.2722    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -1.0964    1.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -1.0403    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -2.1530    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    0.2470    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.9585   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    1.5093   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    1.3061   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -0.0132    0.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    2.6543   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.6024   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -1.4541    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    0.1943    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -2.2326   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -2.1015   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877   -0.0204   -3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.8818   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    1.7558   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    0.2261   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    0.9783    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.3589    3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    0.1969    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -2.0437    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -2.4893    3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -2.5797    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -3.1607    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    0.8223    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.7606   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    0.2017   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467    0.8387   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    2.5584   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418    1.3440   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629    2.0212    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957   -0.6594   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11  6  1  0
 19 15  1  0
 26 22  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      10.186  12.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.866  11.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.651  13.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.003  -1.763   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.544   3.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.010  10.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.795  12.058   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.527  -0.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.774   4.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.543  -1.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.514   2.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.619   9.522   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.475  10.552   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.773   0.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.299   8.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.268   4.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.124   5.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.773   2.147   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.835   7.539   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      15.019  -0.299   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      14.444   6.985   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      15.107   2.917   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      12.659   5.003   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.440   2.917   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.515   6.033   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.690   8.570   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    8   10                                                       
CONECT    5    9   11                                                       
CONECT    6    2   13                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   16                                                       
CONECT   10    4   20                                                       
CONECT   11    5   22                                                       
CONECT   12   13   15                                                       
CONECT   13    6    7   12                                                  
CONECT   14    8   18   20                                                  
CONECT   15   12   19   21                                                  
CONECT   16    9   17   22                                                  
CONECT   17   16   21   23                                                  
CONECT   18   14   22   24                                                  
CONECT   19   15   25   26                                                  
CONECT   20   10   14                                                       
CONECT   21   15   17                                                       
CONECT   22   11   16   18                                                  
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   19                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0304811
HETATM    1  O1  UNL     1       1.251   2.305  -0.288  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.998   1.476  -0.857  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.838   1.966  -1.847  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.947   0.055  -0.452  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.256  -0.377   0.180  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.419  -0.247  -0.687  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.777  -1.299  -1.498  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.873  -1.223  -2.336  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.619  -0.073  -2.359  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.275   0.995  -1.552  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.163   0.892  -0.714  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.947  -0.080   0.584  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.291   0.151   0.341  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.640   0.531  -0.936  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.328   0.017   1.391  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.699  -0.405   2.716  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.388  -1.861   2.452  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.412  -2.272   1.381  1.00  0.00           C  
HETATM   19  N2  UNL     1      -2.220  -1.096   1.183  1.00  0.00           N  
HETATM   20  C15 UNL     1      -3.580  -1.040   0.870  1.00  0.00           C  
HETATM   21  O4  UNL     1      -4.196  -2.153   0.737  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.301   0.247   0.695  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.814   0.958  -0.549  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.088   1.509  -1.199  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.102   1.306  -0.108  1.00  0.00           C  
HETATM   26  N3  UNL     1      -5.726  -0.013   0.417  1.00  0.00           N  
HETATM   27  H1  UNL     1       2.536   2.654  -2.526  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.713  -0.602  -1.331  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.130  -1.454   0.439  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.339   0.194   1.132  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.193  -2.233  -1.497  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.099  -2.102  -2.955  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.488  -0.020  -3.028  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.870   1.882  -1.585  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.955   1.756  -0.115  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.108   0.226  -1.755  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.812   0.978   1.574  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.498  -0.359   3.472  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.157   0.197   3.002  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.624  -2.044   2.094  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.596  -2.489   3.347  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.865  -2.580   0.461  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.989  -3.161   1.703  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.212   0.822   1.614  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.139   1.761  -0.256  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.343   0.202  -1.231  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.347   0.839  -2.034  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.970   2.558  -1.511  1.00  0.00           H  
HETATM   49  H23 UNL     1      -7.142   1.344  -0.442  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.863   2.021   0.705  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.796  -0.659  -0.417  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   12   28
CONECT    5    6   29   30
CONECT    6    7    7   11
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   35
CONECT   12   13   13
CONECT   13   14   15
CONECT   14   36
CONECT   15   16   19   37
CONECT   16   17   38   39
CONECT   17   18   40   41
CONECT   18   19   42   43
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   26   44
CONECT   23   24   45   46
CONECT   24   25   47   48
CONECT   25   26   49   50
CONECT   26   51
END

HMDB0304811
     RDKit          3D
Pro-Pro-Phe
 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2511    2.3051   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    1.4761   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    1.9656   -1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.0550   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -0.3768    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.2467   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.2989   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734   -1.2227   -2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -0.0732   -2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748    0.9946   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    0.8919   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.0802    0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914    0.1509    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.5313   -0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    0.0169    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -0.4055    2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.8610    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -2.2722    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -1.0964    1.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -1.0403    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -2.1530    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    0.2470    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.9585   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    1.5093   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    1.3061   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -0.0132    0.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    2.6543   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.6024   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -1.4541    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    0.1943    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -2.2326   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -2.1015   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877   -0.0204   -3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.8818   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    1.7558   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    0.2261   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    0.9783    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.3589    3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    0.1969    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -2.0437    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -2.4893    3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -2.5797    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -3.1607    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    0.8223    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.7606   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    0.2017   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467    0.8387   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    2.5584   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418    1.3440   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629    2.0212    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957   -0.6594   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11  6  1  0
 19 15  1  0
 26 22  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoate	HMDB

Chemical Formula

C₁₉H₂₅N₃O₄

Average Molecular Weight

359.426

Monoisotopic Molecular Weight

359.184506297

IUPAC Name

2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid

Traditional Name

2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C1CCCN1

InChI Identifier

InChI=1S/C19H25N3O4/c23-17(21-15(19(25)26)12-13-6-2-1-3-7-13)16-9-5-11-22(16)18(24)14-8-4-10-20-14/h1-3,6-7,14-16,20H,4-5,8-12H2,(H,21,23)(H,25,26)

InChI Key

NAIPAPCKKRCMBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Azacycle
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304811)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.52	ALOGPS
logP	-1.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	9.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	37.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	185.846	32859911
AllCCS	[M+H-H2O]+	183.119	32859911
AllCCS	[M+Na]+	189.082	32859911
AllCCS	[M+NH4]+	188.361	32859911
AllCCS	[M-H]-	184.653	32859911
AllCCS	[M+Na-2H]-	184.816	32859911
AllCCS	[M+HCOO]-	185.136	32859911
DeepCCS	[M+H]+	176.782	30932474
DeepCCS	[M-H]-	174.424	30932474
DeepCCS	[M-2H]-	208.143	30932474
DeepCCS	[M+Na]+	183.37	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.1288 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1040.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	281.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	325.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	762.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	693.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	335.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	936.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	405.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	420.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	84.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pro-Pro-Phe,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C	2968.7	Semi standard non polar	33892256
Pro-Pro-Phe,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C	2955.4	Standard non polar	33892256
Pro-Pro-Phe,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C	3778.6	Standard polar	33892256
Pro-Pro-Phe,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3639.3	Semi standard non polar	33892256
Pro-Pro-Phe,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3470.7	Standard non polar	33892256
Pro-Pro-Phe,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C(C)(C)C	3965.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 10V, Positive-QTOF	splash10-03dl-4519000000-ecbc86c5eab6bd28be65	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 20V, Positive-QTOF	splash10-00xr-9810000000-8131eef4e8ab9795db07	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 40V, Positive-QTOF	splash10-00dl-9000000000-1e16c0e6038637a4644e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 10V, Negative-QTOF	splash10-0a4i-0109000000-b8c467c3307b73ebb1ff	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 20V, Negative-QTOF	splash10-03di-6966000000-8df4723dd788bebeb5e5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 40V, Negative-QTOF	splash10-0303-9600000000-79e365bb754762f00f37	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 10V, Positive-QTOF	splash10-03di-1209000000-e17970e7fb3032225d25	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 20V, Positive-QTOF	splash10-00di-9513000000-d06f51a977c7cd71904b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 40V, Positive-QTOF	splash10-00di-9100000000-af11ea4d0e69c651c1e0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 10V, Negative-QTOF	splash10-0a4i-0009000000-f9386485f00a04683a60	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 20V, Negative-QTOF	splash10-0002-9523000000-dbedc6782b9e3f44b81a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pro-Pro-Phe 40V, Negative-QTOF	splash10-0gbc-8910000000-fbf39c97d90f7a0b63c1	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB098400

KNApSAcK ID

Not Available

Chemspider ID

16574062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18223681

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pro-Pro-Phe (HMDB0304811)

MOL for HMDB0304811 (Pro-Pro-Phe)

3D MOL for HMDB0304811 (Pro-Pro-Phe)

3D SDF for HMDB0304811 (Pro-Pro-Phe)

3D-SDF for HMDB0304811 (Pro-Pro-Phe)

PDB for HMDB0304811 (Pro-Pro-Phe)

3D PDB for HMDB0304811 (Pro-Pro-Phe)

SMILES for HMDB0304811 (Pro-Pro-Phe)

INCHI for HMDB0304811 (Pro-Pro-Phe)

Structure for HMDB0304811 (Pro-Pro-Phe)

3D Structure for HMDB0304811 (Pro-Pro-Phe)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra