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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:31:15 UTC

Update Date

2021-09-24 12:31:15 UTC

HMDB ID

HMDB0304801

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ile-Val-Val

Description

2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid 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. Based on a literature review very few articles have been published on 2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid.

Structure

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

HMDB0304801
     RDKit          3D
Ile-Val-Val
 54 53  0  0  0  0  0  0  0  0999 V2000
    5.2240    1.0076    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    0.5579    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -0.3020    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -1.4838    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -0.8736   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.7079   -1.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    0.0680   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.1960   -1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.1839   -1.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    0.2035   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.4654   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    1.4076    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -0.2255   -0.4885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -0.0913    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -0.3389   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -0.6163   -1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006   -0.2766    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.1299    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -2.4946    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -0.9770    2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.4298   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.2139   -3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    2.6811   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    1.9045    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    0.2100    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    1.1523    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.3941   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -0.0479    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.2122    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.3747    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -1.5665    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -2.4458    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.6176    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.6953   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -2.6970   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    2.0642   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.6033   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    2.3001    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.9279    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    0.5883    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -0.9416    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -3.1736    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -2.4299   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -2.9729    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.7188    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    0.0180    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -1.1447    3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    1.6135   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.2484   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.0087   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.1551   -4.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    3.1781   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.4164   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.5081   -0.6438 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END


  Mrv1652304032019062D          

 23 22  0  0  0  0            999 V2000
    3.6829    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  4  0  0  0
 18 14  2  0  0  0  0
 19 13  1  4  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304801

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H31N3O4/c1-7-10(6)11(17)14(20)18-12(8(2)3)15(21)19-13(9(4)5)16(22)23/h8-13H,7,17H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)

> <INCHI_KEY>
YHFPHRUWZMEOIX-UHFFFAOYSA-N

> <FORMULA>
C16H31N3O4

> <MOLECULAR_WEIGHT>
329.441

> <EXACT_MASS>
329.23145649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62551203931676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
0.46725767608931407

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.053971610967781

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.460899799065582

> <JCHEM_PKA_STRONGEST_BASIC>
9.672810255624185

> <JCHEM_POLAR_SURFACE_AREA>
128.5

> <JCHEM_REFRACTIVITY>
87.7233

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304801
     RDKit          3D
Ile-Val-Val
 54 53  0  0  0  0  0  0  0  0999 V2000
    5.2240    1.0076    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    0.5579    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -0.3020    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -1.4838    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -0.8736   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.7079   -1.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    0.0680   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.1960   -1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.1839   -1.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    0.2035   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.4654   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    1.4076    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -0.2255   -0.4885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -0.0913    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -0.3389   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -0.6163   -1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006   -0.2766    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.1299    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -2.4946    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -0.9770    2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.4298   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.2139   -3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    2.6811   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    1.9045    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    0.2100    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    1.1523    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.3941   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -0.0479    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.2122    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.3747    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -1.5665    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -2.4458    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.6176    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.6953   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -2.6970   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    2.0642   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.6033   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    2.3001    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.9279    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    0.5883    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -0.9416    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -3.1736    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -2.4299   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -2.9729    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.7188    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    0.0180    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -1.1447    3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    1.6135   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.2484   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.0087   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.1551   -4.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    3.1781   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.4164   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.5081   -0.6438 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  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       6.875  10.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875  -1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207  -1.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875   7.287   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.541   9.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541  -1.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.541   8.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.207   7.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.541   0.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207   5.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.207   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.874   8.057   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.874   4.977   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       4.207   1.127   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       5.541   4.977   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.541   3.437   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.875   2.667   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.208   0.357   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    9                                                            
CONECT    6   10                                                            
CONECT    7    1   10                                                       
CONECT    8    2    3   12                                                  
CONECT    9    4    5   13                                                  
CONECT   10    6    7   11                                                  
CONECT   11   10   14   17                                                  
CONECT   12    8   15   18                                                  
CONECT   13    9   16   19                                                  
CONECT   14   11   18   20                                                  
CONECT   15   12   19   21                                                  
CONECT   16   13   22   23                                                  
CONECT   17   11                                                            
CONECT   18   12   14                                                       
CONECT   19   13   15                                                       
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0304801
HETATM    1  C1  UNL     1       5.224   1.008   1.992  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.636   0.558   0.644  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.470  -0.302   0.961  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.004  -1.484   1.784  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.708  -0.874  -0.170  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.476  -1.708  -1.069  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.841   0.068  -0.926  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.402   1.196  -1.508  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.634  -0.184  -1.016  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.584   0.204  -1.503  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.627   0.465  -0.458  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.495   1.408   0.537  1.00  0.00           O  
HETATM   13  N3  UNL     1      -2.706  -0.225  -0.489  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.788  -0.091   0.438  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.064  -0.339  -0.254  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.070  -0.616  -1.474  1.00  0.00           O  
HETATM   17  O4  UNL     1      -6.301  -0.277   0.406  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.600  -1.130   1.529  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.606  -2.495   0.915  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.593  -0.977   2.638  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.564   1.430  -2.409  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.301   1.214  -3.623  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.176   2.681  -1.689  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.684   1.904   2.370  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.061   0.210   2.759  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.314   1.152   1.917  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.494   1.394  -0.023  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.480  -0.048   0.193  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.751   0.212   1.637  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.782  -1.375   2.856  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.109  -1.567   1.699  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.596  -2.446   1.425  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.986  -1.618   0.321  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.088  -1.695  -2.045  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.533  -2.697  -0.754  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.506   2.064  -1.033  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.039  -0.603  -2.167  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.967   2.300   0.556  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.832   0.928   0.877  1.00  0.00           H  
HETATM   40  H17 UNL     1      -6.817   0.588   0.296  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.578  -0.942   1.951  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.890  -3.174   1.393  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.314  -2.430  -0.164  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.611  -2.973   0.952  1.00  0.00           H  
HETATM   45  H22 UNL     1      -5.424  -1.719   2.555  1.00  0.00           H  
HETATM   46  H23 UNL     1      -5.064   0.018   2.677  1.00  0.00           H  
HETATM   47  H24 UNL     1      -4.137  -1.145   3.654  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.623   1.614  -2.791  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.820   0.248  -3.517  1.00  0.00           H  
HETATM   50  H27 UNL     1       1.078   2.009  -3.750  1.00  0.00           H  
HETATM   51  H28 UNL     1      -0.318   1.155  -4.556  1.00  0.00           H  
HETATM   52  H29 UNL     1       0.658   3.178  -2.264  1.00  0.00           H  
HETATM   53  H30 UNL     1      -1.019   3.416  -1.638  1.00  0.00           H  
HETATM   54  H31 UNL     1       0.170   2.508  -0.644  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    5   29
CONECT    4   30   31   32
CONECT    5    6    7   33
CONECT    6   34   35
CONECT    7    8    9    9
CONECT    8   36
CONECT    9   10
CONECT   10   11   21   37
CONECT   11   12   13   13
CONECT   12   38
CONECT   13   14
CONECT   14   15   18   39
CONECT   15   16   16   17
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42   43   44
CONECT   20   45   46   47
CONECT   21   22   23   48
CONECT   22   49   50   51
CONECT   23   52   53   54
END

HMDB0304801
     RDKit          3D
Ile-Val-Val
 54 53  0  0  0  0  0  0  0  0999 V2000
    5.2240    1.0076    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    0.5579    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -0.3020    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -1.4838    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -0.8736   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.7079   -1.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    0.0680   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.1960   -1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.1839   -1.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    0.2035   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.4654   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    1.4076    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -0.2255   -0.4885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -0.0913    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -0.3389   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -0.6163   -1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006   -0.2766    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.1299    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -2.4946    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -0.9770    2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.4298   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.2139   -3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    2.6811   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    1.9045    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    0.2100    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    1.1523    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.3941   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -0.0479    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.2122    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.3747    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -1.5665    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -2.4458    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.6176    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.6953   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -2.6970   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    2.0642   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.6033   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    2.3001    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.9279    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    0.5883    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -0.9416    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -3.1736    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -2.4299   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -2.9729    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.7188    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    0.0180    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -1.1447    3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    1.6135   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.2484   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.0087   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.1551   -4.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    3.1781   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.4164   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.5081   -0.6438 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoate	Generator

Chemical Formula

C₁₆H₃₁N₃O₄

Average Molecular Weight

329.441

Monoisotopic Molecular Weight

329.23145649

IUPAC Name

2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid

Traditional Name

2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=O

InChI Identifier

InChI=1S/C16H31N3O4/c1-7-10(6)11(17)14(20)18-12(8(2)3)15(21)19-13(9(4)5)16(22)23/h8-13H,7,17H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)

InChI Key

YHFPHRUWZMEOIX-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
Isoleucine or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	-0.85	ALOGPS
logP	0.47	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.5 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.72 m³·mol⁻¹	ChemAxon
Polarizability	36.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	179.169	32859911
AllCCS	[M+H-H2O]+	176.77	32859911
AllCCS	[M+Na]+	182.007	32859911
AllCCS	[M+NH4]+	181.376	32859911
AllCCS	[M-H]-	179.841	32859911
AllCCS	[M+Na-2H]-	181.006	32859911
AllCCS	[M+HCOO]-	182.409	32859911
DeepCCS	[M+H]+	186.051	30932474
DeepCCS	[M-H]-	183.693	30932474
DeepCCS	[M-2H]-	216.579	30932474
DeepCCS	[M+Na]+	192.144	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ile-Val-Val,4TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=NC(C(=NC(C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	2309.2	Semi standard non polar	33892256
Ile-Val-Val,4TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=NC(C(=NC(C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	2360.1	Standard non polar	33892256
Ile-Val-Val,4TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=NC(C(=NC(C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	2754.4	Standard polar	33892256
Ile-Val-Val,4TMS,isomer #2	CCC(C)C(C(=NC(C(=NC(C(=O)O)C(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2500.0	Semi standard non polar	33892256
Ile-Val-Val,4TMS,isomer #2	CCC(C)C(C(=NC(C(=NC(C(=O)O)C(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2423.5	Standard non polar	33892256
Ile-Val-Val,4TMS,isomer #2	CCC(C)C(C(=NC(C(=NC(C(=O)O)C(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2978.2	Standard polar	33892256
Ile-Val-Val,4TMS,isomer #3	CCC(C)C(C(=NC(C(O)=NC(C(=O)O[Si](C)(C)C)C(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2481.7	Semi standard non polar	33892256
Ile-Val-Val,4TMS,isomer #3	CCC(C)C(C(=NC(C(O)=NC(C(=O)O[Si](C)(C)C)C(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2446.9	Standard non polar	33892256
Ile-Val-Val,4TMS,isomer #3	CCC(C)C(C(=NC(C(O)=NC(C(=O)O[Si](C)(C)C)C(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3034.3	Standard polar	33892256
Ile-Val-Val,4TMS,isomer #4	CCC(C)C(C(O)=NC(C(=NC(C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	2518.7	Semi standard non polar	33892256
Ile-Val-Val,4TMS,isomer #4	CCC(C)C(C(O)=NC(C(=NC(C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	2457.5	Standard non polar	33892256
Ile-Val-Val,4TMS,isomer #4	CCC(C)C(C(O)=NC(C(=NC(C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	2967.3	Standard polar	33892256
Ile-Val-Val,5TMS,isomer #1	CCC(C)C(C(=NC(C(=NC(C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2500.4	Semi standard non polar	33892256
Ile-Val-Val,5TMS,isomer #1	CCC(C)C(C(=NC(C(=NC(C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2502.5	Standard non polar	33892256
Ile-Val-Val,5TMS,isomer #1	CCC(C)C(C(=NC(C(=NC(C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2659.4	Standard polar	33892256
Ile-Val-Val,4TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=NC(C(=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C	3019.5	Semi standard non polar	33892256
Ile-Val-Val,4TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=NC(C(=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C	2993.9	Standard non polar	33892256
Ile-Val-Val,4TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=NC(C(=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C	3101.4	Standard polar	33892256
Ile-Val-Val,4TBDMS,isomer #2	CCC(C)C(C(=NC(C(=NC(C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.5	Semi standard non polar	33892256
Ile-Val-Val,4TBDMS,isomer #2	CCC(C)C(C(=NC(C(=NC(C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3037.6	Standard non polar	33892256
Ile-Val-Val,4TBDMS,isomer #2	CCC(C)C(C(=NC(C(=NC(C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3214.6	Standard polar	33892256
Ile-Val-Val,4TBDMS,isomer #3	CCC(C)C(C(=NC(C(O)=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3287.3	Semi standard non polar	33892256
Ile-Val-Val,4TBDMS,isomer #3	CCC(C)C(C(=NC(C(O)=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3092.8	Standard non polar	33892256
Ile-Val-Val,4TBDMS,isomer #3	CCC(C)C(C(=NC(C(O)=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3294.2	Standard polar	33892256
Ile-Val-Val,4TBDMS,isomer #4	CCC(C)C(C(O)=NC(C(=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3306.3	Semi standard non polar	33892256
Ile-Val-Val,4TBDMS,isomer #4	CCC(C)C(C(O)=NC(C(=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3106.4	Standard non polar	33892256
Ile-Val-Val,4TBDMS,isomer #4	CCC(C)C(C(O)=NC(C(=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3233.4	Standard polar	33892256
Ile-Val-Val,5TBDMS,isomer #1	CCC(C)C(C(=NC(C(=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3532.3	Semi standard non polar	33892256
Ile-Val-Val,5TBDMS,isomer #1	CCC(C)C(C(=NC(C(=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.1	Standard non polar	33892256
Ile-Val-Val,5TBDMS,isomer #1	CCC(C)C(C(=NC(C(=NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3098.2	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 - Ile-Val-Val 10V, Positive-QTOF	splash10-015i-9667000000-13119c8c9c7bee9508e8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 20V, Positive-QTOF	splash10-01bi-9300000000-e90c9b212d231eaaae24	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 40V, Positive-QTOF	splash10-0609-9100000000-67bb874c23390edfb73b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 10V, Negative-QTOF	splash10-01t9-0259000000-8f3895f7ec6088e72def	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 20V, Negative-QTOF	splash10-03xr-2964000000-e6f818321c716683a8f8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 40V, Negative-QTOF	splash10-0300-9800000000-764878dcd06297647e42	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 10V, Positive-QTOF	splash10-001i-0019000000-37f241a913a6e5c51690	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 20V, Positive-QTOF	splash10-00kr-9744000000-06ed5cf33d1c6bc9129e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 40V, Positive-QTOF	splash10-00di-9100000000-e5e495591564f005ddd3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 10V, Negative-QTOF	splash10-03di-0349000000-60d6c6f7e973a371cc74	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 20V, Negative-QTOF	splash10-03di-1950000000-8161902b3f945846a1c7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ile-Val-Val 40V, Negative-QTOF	splash10-08fr-6900000000-97ec463467ad0977aa20	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

FDB098387

KNApSAcK ID

Not Available

Chemspider ID

16572271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18221977

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 Ile-Val-Val (HMDB0304801)

MOL for HMDB0304801 (Ile-Val-Val)

3D MOL for HMDB0304801 (Ile-Val-Val)

3D SDF for HMDB0304801 (Ile-Val-Val)

3D-SDF for HMDB0304801 (Ile-Val-Val)

PDB for HMDB0304801 (Ile-Val-Val)

3D PDB for HMDB0304801 (Ile-Val-Val)

SMILES for HMDB0304801 (Ile-Val-Val)

INCHI for HMDB0304801 (Ile-Val-Val)

Structure for HMDB0304801 (Ile-Val-Val)

3D Structure for HMDB0304801 (Ile-Val-Val)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra