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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:12:08 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094648

Secondary Accession Numbers

HMDB94648

Metabolite Identification

Common Name

Leu-Leu-Leu

Description

2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-4-methylpentanoic 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-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-4-methylpentanoic acid.

Structure

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

HMDB0094648
     RDKit          3D
Leu-Leu-Leu
 60 59  0  0  0  0  0  0  0  0999 V2000
   -6.6347   -0.7501    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -1.6634    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -2.4870   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -0.7592    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.4478    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -2.2483   -0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -0.3594    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.5777   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.2961    1.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.7366    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    2.0971    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    3.2445    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    4.4886    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    3.5780    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5596    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    0.6123   -0.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    0.3463    0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.1784   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -1.2673   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -1.6438   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -1.2596   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -3.1622   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    0.9135    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.4901   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.9779    1.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097   -0.0930   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5547   -1.3138    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6272   -0.0808    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -2.3230    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -3.5351   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.9946   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -2.6109   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.0239   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -0.1706    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -2.0564    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -3.1206   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.7445   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    0.2948   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    0.5147    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.2877    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    2.0858    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    3.2570    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    4.3130    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    4.5270    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    5.3948    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    4.6822    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    3.0390    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    3.2579   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.1659   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.6349   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -1.6664   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -1.7913    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.1951   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.4716   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918   -2.1726   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -0.9990   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -3.3756   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -3.4196   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -3.6790   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    1.2581    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 25 60  1  0
M  END


  Mrv1652308011703502D          

 25 24  0  0  0  0            999 V2000
   -3.0493   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  4  0  0  0
 20 16  2  0  0  0  0
 21 15  1  4  0  0  0
 21 17  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094648

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H35N3O4/c1-10(2)7-13(19)16(22)20-14(8-11(3)4)17(23)21-15(18(24)25)9-12(5)6/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25)

> <INCHI_KEY>
DNDWZFHLZVYOGF-UHFFFAOYSA-N

> <FORMULA>
C18H35N3O4

> <MOLECULAR_WEIGHT>
357.495

> <EXACT_MASS>
357.262756619

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.85985460613373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
1.1702184292862705

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.18548228464042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5841212056244762

> <JCHEM_PKA_STRONGEST_BASIC>
9.605408023666433

> <JCHEM_POLAR_SURFACE_AREA>
128.5

> <JCHEM_REFRACTIVITY>
97.15629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094648
     RDKit          3D
Leu-Leu-Leu
 60 59  0  0  0  0  0  0  0  0999 V2000
   -6.6347   -0.7501    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -1.6634    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -2.4870   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -0.7592    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.4478    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -2.2483   -0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -0.3594    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.5777   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.2961    1.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.7366    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    2.0971    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    3.2445    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    4.4886    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    3.5780    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5596    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    0.6123   -0.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    0.3463    0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.1784   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -1.2673   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -1.6438   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -1.2596   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -3.1622   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    0.9135    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.4901   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.9779    1.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097   -0.0930   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5547   -1.3138    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6272   -0.0808    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -2.3230    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -3.5351   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.9946   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -2.6109   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.0239   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -0.1706    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -2.0564    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -3.1206   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.7445   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    0.2948   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    0.5147    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.2877    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    2.0858    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    3.2570    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    4.3130    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    4.5270    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    5.3948    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    4.6822    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    3.0390    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    3.2579   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.1659   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.6349   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -1.6664   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -1.7913    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.1951   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.4716   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918   -2.1726   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -0.9990   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -3.3756   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -3.4196   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -3.6790   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    1.2581    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 25 60  1  0
M  END

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0      -5.692  -5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.358  -8.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.977  -9.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -9.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644   0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.025  -5.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644  -6.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.358  -6.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -8.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.691  -6.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.310  -5.954   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.357  -5.954   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310  -4.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.691  -8.264   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.976  -6.724   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       3.644  -3.644   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -0.357  -4.414   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.977   0.206   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.311  -2.104   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7   10   13                                                       
CONECT    8   11   14                                                       
CONECT    9   12   15                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    4    8                                                  
CONECT   12    5    6    9                                                  
CONECT   13    7   16   19                                                  
CONECT   14    8   17   20                                                  
CONECT   15    9   18   21                                                  
CONECT   16   13   20   22                                                  
CONECT   17   14   21   23                                                  
CONECT   18   15   24   25                                                  
CONECT   19   13                                                            
CONECT   20   14   16                                                       
CONECT   21   15   17                                                       
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   18                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0244301
HETATM    1  C1  UNL     1       4.224  -3.622  -0.879  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.241  -2.339  -1.673  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.600  -2.701  -3.110  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.945  -1.565  -1.590  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.704  -1.225  -0.156  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.597  -2.429   0.667  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.487  -0.435   0.108  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.095  -0.241   1.415  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.824   0.053  -0.844  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.377   0.840  -0.748  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.374   1.951   0.229  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.640   3.035  -0.019  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.538   4.121   1.048  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.070   2.594  -0.029  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.523  -0.061  -0.697  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.709  -0.808  -1.928  1.00  0.00           O  
HETATM   17  N3  UNL     1      -2.363  -0.326   0.158  1.00  0.00           N  
HETATM   18  C13 UNL     1      -2.738   0.002   1.458  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.249  -0.195   1.629  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.024   0.685   0.691  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.687   2.161   0.974  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.795   0.458  -0.755  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.121  -0.936   2.430  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.235  -0.829   3.678  1.00  0.00           O  
HETATM   25  O4  UNL     1      -1.376  -1.994   1.943  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.898  -4.369  -1.405  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.223  -4.119  -0.889  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.643  -3.525   0.131  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.085  -1.714  -1.292  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.672  -3.024  -3.084  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.510  -1.849  -3.801  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.040  -3.603  -3.441  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.143  -2.264  -1.903  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.026  -0.710  -2.255  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.565  -0.603   0.200  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.680  -2.902   0.487  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.662  -2.108   1.666  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.733   0.141   2.105  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.507   1.382  -1.775  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.366   2.462   0.186  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.301   1.597   1.297  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.452   3.517  -1.008  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.487   4.433   1.241  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.072   3.853   1.987  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.080   5.004   0.602  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.361   2.050  -0.955  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.676   3.551  -0.096  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.418   2.130   0.904  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.634  -1.827  -1.783  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.501   1.024   1.819  1.00  0.00           H  
HETATM   51  H26 UNL     1      -4.451  -1.275   1.497  1.00  0.00           H  
HETATM   52  H27 UNL     1      -4.509   0.066   2.667  1.00  0.00           H  
HETATM   53  H28 UNL     1      -6.100   0.537   0.929  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.559   2.800   0.790  1.00  0.00           H  
HETATM   55  H30 UNL     1      -4.299   2.273   1.989  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.851   2.457   0.280  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.205   1.301  -1.218  1.00  0.00           H  
HETATM   58  H33 UNL     1      -5.792   0.528  -1.283  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.392  -0.534  -1.038  1.00  0.00           H  
HETATM   60  H35 UNL     1      -1.378  -2.876   2.450  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5   33   34
CONECT    5    6    7   35
CONECT    6   36   37
CONECT    7    8    9    9
CONECT    8   38
CONECT    9   10
CONECT   10   11   15   39
CONECT   11   12   40   41
CONECT   12   13   14   42
CONECT   13   43   44   45
CONECT   14   46   47   48
CONECT   15   16   17   17
CONECT   16   49
CONECT   17   18
CONECT   18   19   23   50
CONECT   19   20   51   52
CONECT   20   21   22   53
CONECT   21   54   55   56
CONECT   22   57   58   59
CONECT   23   24   24   25
CONECT   25   60
END

HMDB0094648
     RDKit          3D
Leu-Leu-Leu
 60 59  0  0  0  0  0  0  0  0999 V2000
   -6.6347   -0.7501    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -1.6634    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -2.4870   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -0.7592    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.4478    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -2.2483   -0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -0.3594    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.5777   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.2961    1.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.7366    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    2.0971    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    3.2445    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    4.4886    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    3.5780    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5596    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    0.6123   -0.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    0.3463    0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.1784   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -1.2673   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -1.6438   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -1.2596   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -3.1622   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    0.9135    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.4901   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.9779    1.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097   -0.0930   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5547   -1.3138    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6272   -0.0808    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -2.3230    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -3.5351   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.9946   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -2.6109   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.0239   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -0.1706    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -2.0564    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -3.1206   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.7445   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    0.2948   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    0.5147    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.2877    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    2.0858    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    3.2570    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    4.3130    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    4.5270    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    5.3948    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    4.6822    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    3.0390    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    3.2579   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.1659   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.6349   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -1.6664   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -1.7913    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.1951   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.4716   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918   -2.1726   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -0.9990   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -3.3756   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -3.4196   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -3.6790   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    1.2581    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 25 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-4-methylpentanoate	Generator

Chemical Formula

C₁₈H₃₅N₃O₄

Average Molecular Weight

357.495

Monoisotopic Molecular Weight

357.262756619

IUPAC Name

2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-4-methylpentanoic acid

Traditional Name

2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H35N3O4/c1-10(2)7-13(19)16(22)20-14(8-11(3)4)17(23)21-15(18(24)25)9-12(5)6/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25)

InChI Key

DNDWZFHLZVYOGF-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
Leucine 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
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Amine
Primary amine
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-0.45	ALOGPS
logP	1.17	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	9.61	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	11	ChemAxon
Refractivity	97.16 m³·mol⁻¹	ChemAxon
Polarizability	40.86 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
DarkChem	[M+H]+	183.544	31661259
DarkChem	[M-H]-	183.295	31661259
DeepCCS	[M+H]+	197.516	30932474
DeepCCS	[M-H]-	195.158	30932474
DeepCCS	[M-2H]-	228.043	30932474
DeepCCS	[M+Na]+	203.609	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	189.3	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	194.0	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leu-Leu-Leu	CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=O	3018.9	Standard polar	33892256
Leu-Leu-Leu	CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=O	2362.2	Standard non polar	33892256
Leu-Leu-Leu	CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=O	2456.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leu-Leu-Leu,1TMS,isomer #1	CC(C)CC(N)C(=NC(CC(C)C)C(O)=NC(CC(C)C)C(=O)O)O[Si](C)(C)C	2506.3	Semi standard non polar	33892256
Leu-Leu-Leu,1TMS,isomer #2	CC(C)CC(N)C(O)=NC(CC(C)C)C(=NC(CC(C)C)C(=O)O)O[Si](C)(C)C	2529.6	Semi standard non polar	33892256
Leu-Leu-Leu,1TMS,isomer #3	CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(=O)O[Si](C)(C)C	2535.8	Semi standard non polar	33892256
Leu-Leu-Leu,1TMS,isomer #4	CC(C)CC(N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N[Si](C)(C)C)C(=O)O	2600.5	Semi standard non polar	33892256
Leu-Leu-Leu,2TMS,isomer #1	CC(C)CC(N)C(=NC(CC(C)C)C(=NC(CC(C)C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2392.6	Semi standard non polar	33892256
Leu-Leu-Leu,2TMS,isomer #2	CC(C)CC(N)C(=NC(CC(C)C)C(O)=NC(CC(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2428.2	Semi standard non polar	33892256
Leu-Leu-Leu,2TMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N[Si](C)(C)C)C(=O)O	2502.0	Semi standard non polar	33892256
Leu-Leu-Leu,2TMS,isomer #4	CC(C)CC(N)C(O)=NC(CC(C)C)C(=NC(CC(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2426.6	Semi standard non polar	33892256
Leu-Leu-Leu,2TMS,isomer #5	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N[Si](C)(C)C)C(=O)O	2540.5	Semi standard non polar	33892256
Leu-Leu-Leu,2TMS,isomer #6	CC(C)CC(N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2551.5	Semi standard non polar	33892256
Leu-Leu-Leu,2TMS,isomer #7	CC(C)CC(N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2746.9	Semi standard non polar	33892256
Leu-Leu-Leu,3TMS,isomer #1	CC(C)CC(N)C(=NC(CC(C)C)C(=NC(CC(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2321.8	Semi standard non polar	33892256
Leu-Leu-Leu,3TMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N[Si](C)(C)C)C(=O)O	2413.7	Semi standard non polar	33892256
Leu-Leu-Leu,3TMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2441.5	Semi standard non polar	33892256
Leu-Leu-Leu,3TMS,isomer #4	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2622.4	Semi standard non polar	33892256
Leu-Leu-Leu,3TMS,isomer #5	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2449.8	Semi standard non polar	33892256
Leu-Leu-Leu,3TMS,isomer #6	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2658.6	Semi standard non polar	33892256
Leu-Leu-Leu,3TMS,isomer #7	CC(C)CC(N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2695.5	Semi standard non polar	33892256
Leu-Leu-Leu,4TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2425.0	Semi standard non polar	33892256
Leu-Leu-Leu,4TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2496.7	Standard non polar	33892256
Leu-Leu-Leu,4TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2918.9	Standard polar	33892256
Leu-Leu-Leu,4TMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2579.9	Semi standard non polar	33892256
Leu-Leu-Leu,4TMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2568.1	Standard non polar	33892256
Leu-Leu-Leu,4TMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3158.8	Standard polar	33892256
Leu-Leu-Leu,4TMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2582.4	Semi standard non polar	33892256
Leu-Leu-Leu,4TMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2626.1	Standard non polar	33892256
Leu-Leu-Leu,4TMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3238.4	Standard polar	33892256
Leu-Leu-Leu,4TMS,isomer #4	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2599.6	Semi standard non polar	33892256
Leu-Leu-Leu,4TMS,isomer #4	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2629.6	Standard non polar	33892256
Leu-Leu-Leu,4TMS,isomer #4	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3164.7	Standard polar	33892256
Leu-Leu-Leu,5TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2592.9	Semi standard non polar	33892256
Leu-Leu-Leu,5TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2650.8	Standard non polar	33892256
Leu-Leu-Leu,5TMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2809.5	Standard polar	33892256
Leu-Leu-Leu,1TBDMS,isomer #1	CC(C)CC(N)C(=NC(CC(C)C)C(O)=NC(CC(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2722.6	Semi standard non polar	33892256
Leu-Leu-Leu,1TBDMS,isomer #2	CC(C)CC(N)C(O)=NC(CC(C)C)C(=NC(CC(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2733.5	Semi standard non polar	33892256
Leu-Leu-Leu,1TBDMS,isomer #3	CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2738.2	Semi standard non polar	33892256
Leu-Leu-Leu,1TBDMS,isomer #4	CC(C)CC(N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2762.4	Semi standard non polar	33892256
Leu-Leu-Leu,2TBDMS,isomer #1	CC(C)CC(N)C(=NC(CC(C)C)C(=NC(CC(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2834.8	Semi standard non polar	33892256
Leu-Leu-Leu,2TBDMS,isomer #2	CC(C)CC(N)C(=NC(CC(C)C)C(O)=NC(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2861.1	Semi standard non polar	33892256
Leu-Leu-Leu,2TBDMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2900.9	Semi standard non polar	33892256
Leu-Leu-Leu,2TBDMS,isomer #4	CC(C)CC(N)C(O)=NC(CC(C)C)C(=NC(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2841.3	Semi standard non polar	33892256
Leu-Leu-Leu,2TBDMS,isomer #5	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2937.5	Semi standard non polar	33892256
Leu-Leu-Leu,2TBDMS,isomer #6	CC(C)CC(N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2936.6	Semi standard non polar	33892256
Leu-Leu-Leu,2TBDMS,isomer #7	CC(C)CC(N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3067.2	Semi standard non polar	33892256
Leu-Leu-Leu,3TBDMS,isomer #1	CC(C)CC(N)C(=NC(CC(C)C)C(=NC(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2940.6	Semi standard non polar	33892256
Leu-Leu-Leu,3TBDMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3011.6	Semi standard non polar	33892256
Leu-Leu-Leu,3TBDMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3036.4	Semi standard non polar	33892256
Leu-Leu-Leu,3TBDMS,isomer #4	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3257.5	Semi standard non polar	33892256
Leu-Leu-Leu,3TBDMS,isomer #5	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3032.1	Semi standard non polar	33892256
Leu-Leu-Leu,3TBDMS,isomer #6	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3274.5	Semi standard non polar	33892256
Leu-Leu-Leu,3TBDMS,isomer #7	CC(C)CC(N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3265.8	Semi standard non polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3122.5	Semi standard non polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3135.1	Standard non polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #1	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3239.5	Standard polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3475.2	Semi standard non polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3180.5	Standard non polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #2	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3375.7	Standard polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3452.5	Semi standard non polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3266.4	Standard non polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #3	CC(C)CC(N=C(O)C(CC(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3474.4	Standard polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #4	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3447.8	Semi standard non polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #4	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3269.8	Standard non polar	33892256
Leu-Leu-Leu,4TBDMS,isomer #4	CC(C)CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)N=C(O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3405.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gy6-9326000000-7a82fe714ce6abd06c14	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-9121380000-356a531114488db02633	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS ("Leu-Leu-Leu,3TBDMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leu-Leu-Leu GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 10V, Negative-QTOF	splash10-0a4i-0219000000-b7658537c43ec9d368ef	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 20V, Negative-QTOF	splash10-03gi-1955000000-89f6808a00ababb100de	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 40V, Negative-QTOF	splash10-003r-5910000000-812e727d12b724bfefb3	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 10V, Positive-QTOF	splash10-053f-5539000000-a79efb9bc94518448df3	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 20V, Positive-QTOF	splash10-001r-9510000000-b7abc79aea4bccd66d0a	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 40V, Positive-QTOF	splash10-0a5i-9100000000-9bcc71adb056365b28d4	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 10V, Positive-QTOF	splash10-0a4i-0009000000-09b1da483d0c68732f75	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 20V, Positive-QTOF	splash10-052s-6924000000-3e1b9f3d05280e35022d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 40V, Positive-QTOF	splash10-01q3-9300000000-44c83ca50cbeca8aaf16	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 10V, Negative-QTOF	splash10-0a59-0519000000-d6e9953bb94fb8854a97	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 20V, Negative-QTOF	splash10-01u0-0922000000-c61ac58d7c605cea5724	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Leu 40V, Negative-QTOF	splash10-06w9-4900000000-82f814a0061311c6d8ba	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

227631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

259327

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 Leu-Leu-Leu (HMDB0094648)

MOL for HMDB0094648 (Leu-Leu-Leu)

3D MOL for HMDB0094648 (Leu-Leu-Leu)

3D SDF for HMDB0094648 (Leu-Leu-Leu)

3D-SDF for HMDB0094648 (Leu-Leu-Leu)

PDB for HMDB0094648 (Leu-Leu-Leu)

3D PDB for HMDB0094648 (Leu-Leu-Leu)

SMILES for HMDB0094648 (Leu-Leu-Leu)

INCHI for HMDB0094648 (Leu-Leu-Leu)

Structure for HMDB0094648 (Leu-Leu-Leu)

3D Structure for HMDB0094648 (Leu-Leu-Leu)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra