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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:32:39 UTC

Update Date

2021-09-24 12:32:39 UTC

HMDB ID

HMDB0304804

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leu-Leu-Tyr

Description

Leu-Leu-Tyr, also known as L-leu-L-leu-L-tyr or LLY, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Leu-Leu-Tyr.

Structure

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


  Mrv1652304032019072D          

 32 32  0  0  1  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  1  0  0  0
 23 19  2  0  0  0  0
 18 24  1  1  0  0  0
 24 20  2  0  0  0  0
 25 15  1  0  0  0  0
 19 26  1  4  0  0  0
 20 27  1  4  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  1  0  0  0
 18 32  1  1  0  0  0
M  END

HMDB0304804
     RDKit          3D
Leu-Leu-Tyr
 62 62  0  0  0  0  0  0  0  0999 V2000
   -3.3156    2.7649    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    2.5302   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    3.7077   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.2895   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.0202   -0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5827   -0.1996    0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -0.4509    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0026    1.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -1.3239    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.7953    0.8449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9758   -3.2449    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -3.9146    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -3.4244    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -5.4005    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.9293    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.7222    1.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -0.3313   -0.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.5271   -0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7460   -0.1472   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.7136   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    0.8363   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    1.6458   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.3824   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    3.2031   -0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    2.2848    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.4748    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.1947   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.8910   -2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    2.1331   -2.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    2.5635    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    3.8788    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    2.3031    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    2.6426    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    3.8606   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    3.4970   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    4.6536   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    1.3031   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.3291   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.7986   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -0.4379   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721   -1.0933    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    0.3106    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -1.6985    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -3.3641   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -3.8191    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -3.8870    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -2.7486    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.0696    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -4.3248    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -5.4685   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -5.7695    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -5.9650    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -1.1554    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.3456    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.6430    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.9664   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.2568   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    1.7184   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    2.8845   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    2.8567    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    1.3823    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    2.7512   -2.9718 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  2  0
 27 29  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  8 42  1  0
 10 43  1  1
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  1
 19 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
M  END


  Mrv1652304032019072D          

 32 32  0  0  1  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  1  0  0  0
 23 19  2  0  0  0  0
 18 24  1  1  0  0  0
 24 20  2  0  0  0  0
 25 15  1  0  0  0  0
 19 26  1  4  0  0  0
 20 27  1  4  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  1  0  0  0
 18 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304804

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1

> <INCHI_KEY>
UCNNZELZXFXXJQ-BZSNNMDCSA-N

> <FORMULA>
C21H33N3O5

> <MOLECULAR_WEIGHT>
407.511

> <EXACT_MASS>
407.242021175

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10307889812472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
1.147779605988864

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.92191814909218

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.335559631333873

> <JCHEM_PKA_STRONGEST_BASIC>
9.859254128645853

> <JCHEM_POLAR_SURFACE_AREA>
148.73

> <JCHEM_REFRACTIVITY>
110.0826

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leu-leu-tyr

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304804
     RDKit          3D
Leu-Leu-Tyr
 62 62  0  0  0  0  0  0  0  0999 V2000
   -3.3156    2.7649    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    2.5302   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    3.7077   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.2895   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.0202   -0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5827   -0.1996    0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -0.4509    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0026    1.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -1.3239    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.7953    0.8449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9758   -3.2449    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -3.9146    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -3.4244    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -5.4005    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.9293    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.7222    1.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -0.3313   -0.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.5271   -0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7460   -0.1472   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.7136   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    0.8363   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    1.6458   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.3824   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    3.2031   -0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    2.2848    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.4748    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.1947   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.8910   -2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    2.1331   -2.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    2.5635    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    3.8788    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    2.3031    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    2.6426    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    3.8606   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    3.4970   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    4.6536   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    1.3031   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.3291   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.7986   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -0.4379   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721   -1.0933    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    0.3106    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -1.6985    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -3.3641   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -3.8191    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -3.8870    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -2.7486    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.0696    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -4.3248    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -5.4685   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -5.7695    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -5.9650    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -1.1554    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.3456    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.6430    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.9664   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.2568   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    1.7184   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    2.8845   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    2.8567    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    1.3823    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    2.7512   -2.9718 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  2  0
 27 29  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  8 42  1  0
 10 43  1  1
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  1
 19 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    7   14                                                       
CONECT    6    8   14                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   12   16                                                       
CONECT   10   13   17                                                       
CONECT   11   14   18                                                       
CONECT   12    1    2    9                                                  
CONECT   13    3    4   10                                                  
CONECT   14    5    6   11                                                  
CONECT   15    7    8   25                                                  
CONECT   16    9   19   22   30                                             
CONECT   17   10   20   23   31                                             
CONECT   18   11   21   24   32                                             
CONECT   19   16   23   26                                                  
CONECT   20   17   24   27                                                  
CONECT   21   18   28   29                                                  
CONECT   22   16                                                            
CONECT   23   17   19                                                       
CONECT   24   18   20                                                       
CONECT   25   15                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0304804
HETATM    1  C1  UNL     1      -3.316   2.765   0.765  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.316   2.530  -0.332  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.156   3.708  -1.314  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.162   1.289  -1.118  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.270  -0.020  -0.451  1.00  0.00           C  
HETATM    6  N1  UNL     1      -5.583  -0.200   0.191  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.182  -0.451   0.427  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.964  -0.003   1.724  1.00  0.00           O  
HETATM    9  N2  UNL     1      -2.315  -1.324   0.011  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.204  -1.795   0.845  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.976  -3.245   0.629  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.119  -3.915   1.374  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.503  -3.424   1.110  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.055  -5.400   0.970  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.030  -0.929   0.728  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.782  -0.722   1.827  1.00  0.00           O  
HETATM   17  N3  UNL     1       0.305  -0.331  -0.358  1.00  0.00           N  
HETATM   18  C13 UNL     1       1.453   0.527  -0.501  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.746  -0.147  -0.227  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.946   0.714  -0.365  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.677   0.836  -1.532  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.788   1.646  -1.640  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.221   2.382  -0.555  1.00  0.00           C  
HETATM   24  O3  UNL     1       7.344   3.203  -0.656  1.00  0.00           O  
HETATM   25  C19 UNL     1       5.519   2.285   0.620  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.414   1.475   0.714  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.443   1.195  -1.818  1.00  0.00           C  
HETATM   28  O4  UNL     1       0.540   0.891  -2.636  1.00  0.00           O  
HETATM   29  O5  UNL     1       2.366   2.133  -2.202  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.693   2.564   1.776  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.050   3.879   0.809  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.332   2.303   0.525  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.341   2.643   0.115  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.067   3.861  -1.456  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.636   3.497  -2.274  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.524   4.654  -0.832  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.908   1.303  -1.980  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.143   1.329  -1.621  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.303  -0.799  -1.291  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.314  -0.438  -0.531  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.472  -1.093   0.753  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.020   0.311   1.951  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.618  -1.699   1.897  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.734  -3.364  -0.465  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.919  -3.819   0.821  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.042  -3.887   2.485  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.567  -2.749   0.248  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.048  -3.070   2.018  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.126  -4.325   0.792  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.439  -5.469  -0.059  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.977  -5.769   1.008  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.710  -5.965   1.660  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.528  -1.155   2.700  1.00  0.00           H  
HETATM   54  H25 UNL     1       1.320   1.346   0.265  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.822  -0.643   0.741  1.00  0.00           H  
HETATM   56  H27 UNL     1       2.893  -0.966  -0.993  1.00  0.00           H  
HETATM   57  H28 UNL     1       4.350   0.257  -2.407  1.00  0.00           H  
HETATM   58  H29 UNL     1       6.337   1.718  -2.566  1.00  0.00           H  
HETATM   59  H30 UNL     1       8.286   2.884  -0.456  1.00  0.00           H  
HETATM   60  H31 UNL     1       5.851   2.857   1.469  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.841   1.382   1.640  1.00  0.00           H  
HETATM   62  H33 UNL     1       2.223   2.751  -2.972  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6    7   39
CONECT    6   40   41
CONECT    7    8    9    9
CONECT    8   42
CONECT    9   10
CONECT   10   11   15   43
CONECT   11   12   44   45
CONECT   12   13   14   46
CONECT   13   47   48   49
CONECT   14   50   51   52
CONECT   15   16   17   17
CONECT   16   53
CONECT   17   18
CONECT   18   19   27   54
CONECT   19   20   55   56
CONECT   20   21   21   26
CONECT   21   22   57
CONECT   22   23   23   58
CONECT   23   24   25
CONECT   24   59
CONECT   25   26   26   60
CONECT   26   61
CONECT   27   28   28   29
CONECT   29   62
END

HMDB0304804
     RDKit          3D
Leu-Leu-Tyr
 62 62  0  0  0  0  0  0  0  0999 V2000
   -3.3156    2.7649    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    2.5302   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    3.7077   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.2895   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.0202   -0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5827   -0.1996    0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -0.4509    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0026    1.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -1.3239    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.7953    0.8449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9758   -3.2449    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -3.9146    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -3.4244    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -5.4005    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.9293    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.7222    1.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -0.3313   -0.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.5271   -0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7460   -0.1472   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.7136   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    0.8363   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    1.6458   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.3824   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    3.2031   -0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    2.2848    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.4748    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.1947   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.8910   -2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    2.1331   -2.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    2.5635    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    3.8788    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    2.3031    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    2.6426    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    3.8606   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    3.4970   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    4.6536   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    1.3031   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.3291   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.7986   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -0.4379   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721   -1.0933    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    0.3106    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -1.6985    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -3.3641   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -3.8191    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -3.8870    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -2.7486    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.0696    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -4.3248    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -5.4685   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -5.7695    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -5.9650    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -1.1554    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.3456    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.6430    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.9664   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.2568   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    1.7184   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    2.8845   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    2.8567    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    1.3823    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    2.7512   -2.9718 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  2  0
 27 29  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  8 42  1  0
 10 43  1  1
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  1
 19 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-{[(2S)-2-{[(2S)-2-amino-4-methylpentanoyl]amino}-4-methylpentanoyl]amino}-3-(4-hydroxyphenyl)propanoic acid	ChEBI
L-L-Y	ChEBI
L-Leu-L-leu-L-tyr	ChEBI
Leucyl-leucyl-tyrosine	ChEBI
LLY	ChEBI
(2S)-2-{[(2S)-2-{[(2S)-2-amino-4-methylpentanoyl]amino}-4-methylpentanoyl]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₂₁H₃₃N₃O₅

Average Molecular Weight

407.511

Monoisotopic Molecular Weight

407.242021175

IUPAC Name

(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

leu-leu-tyr

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1

InChI Key

UCNNZELZXFXXJQ-BZSNNMDCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organic oxide
Primary aliphatic amine
Amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

peptide (CHEBI:6415 )

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	-0.3	ALOGPS
logP	1.15	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	9.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	110.08 m³·mol⁻¹	ChemAxon
Polarizability	44.1 Å³	ChemAxon
Number of Rings	1	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]+	201.415	32859911
AllCCS	[M+H-H2O]+	199.381	32859911
AllCCS	[M+Na]+	203.809	32859911
AllCCS	[M+NH4]+	203.278	32859911
AllCCS	[M-H]-	196.614	32859911
AllCCS	[M+Na-2H]-	197.861	32859911
AllCCS	[M+HCOO]-	199.371	32859911
DeepCCS	[M+H]+	204.872	30932474
DeepCCS	[M-H]-	202.477	30932474
DeepCCS	[M-2H]-	235.645	30932474
DeepCCS	[M+Na]+	211.9	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leu-Leu-Tyr,5TMS,isomer #1	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3051.6	Semi standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #1	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2831.7	Standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #1	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3587.1	Standard polar	33892256
Leu-Leu-Tyr,5TMS,isomer #2	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3206.2	Semi standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #2	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	2897.4	Standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #2	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3773.5	Standard polar	33892256
Leu-Leu-Tyr,5TMS,isomer #3	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3149.3	Semi standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #3	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2936.6	Standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #3	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3696.4	Standard polar	33892256
Leu-Leu-Tyr,5TMS,isomer #4	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3169.7	Semi standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #4	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2962.3	Standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #4	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3842.7	Standard polar	33892256
Leu-Leu-Tyr,5TMS,isomer #5	CC(C)C[C@H](N=C(O)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3190.3	Semi standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #5	CC(C)C[C@H](N=C(O)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2989.1	Standard non polar	33892256
Leu-Leu-Tyr,5TMS,isomer #5	CC(C)C[C@H](N=C(O)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3769.9	Standard polar	33892256
Leu-Leu-Tyr,6TMS,isomer #1	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3232.5	Semi standard non polar	33892256
Leu-Leu-Tyr,6TMS,isomer #1	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2978.6	Standard non polar	33892256
Leu-Leu-Tyr,6TMS,isomer #1	CC(C)C[C@H](N=C(O[Si](C)(C)C)[C@H](CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3463.9	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 - Leu-Leu-Tyr 10V, Positive-QTOF	splash10-053f-4936300000-1562abac6846631f3f22	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 20V, Positive-QTOF	splash10-001r-6910000000-05ed3528337b047c4298	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 40V, Positive-QTOF	splash10-0a4r-9400000000-362e5a33ff13aec64895	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 10V, Negative-QTOF	splash10-0a4i-0337900000-967ebc862ef3ce7f6256	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 20V, Negative-QTOF	splash10-03fr-1956100000-429826570ba0113bc2ba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 40V, Negative-QTOF	splash10-01u3-5910000000-e0eef7cd12c01876b533	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 10V, Negative-QTOF	splash10-0a4i-0501900000-d2a5ec68ac7d83efd8b2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 20V, Negative-QTOF	splash10-02e9-2901000000-6f1a8d843802449ac3d7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 40V, Negative-QTOF	splash10-0006-9510000000-393e196b68994b94a17c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 10V, Positive-QTOF	splash10-0a4i-0322900000-c239163c3da90e797e68	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 20V, Positive-QTOF	splash10-014r-9500000000-ca18b740d4ce3d0c5eb0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leu-Leu-Tyr 40V, Positive-QTOF	splash10-014l-9400000000-2fd434db3275121422ee	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

FDB098391

KNApSAcK ID

Not Available

Chemspider ID

79864

KEGG Compound ID

C11331

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88513

PDB ID

Not Available

ChEBI ID

6415

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-Tyr (HMDB0304804)

MOL for HMDB0304804 (Leu-Leu-Tyr)

3D MOL for HMDB0304804 (Leu-Leu-Tyr)

3D SDF for HMDB0304804 (Leu-Leu-Tyr)

3D-SDF for HMDB0304804 (Leu-Leu-Tyr)

PDB for HMDB0304804 (Leu-Leu-Tyr)

3D PDB for HMDB0304804 (Leu-Leu-Tyr)

SMILES for HMDB0304804 (Leu-Leu-Tyr)

INCHI for HMDB0304804 (Leu-Leu-Tyr)

Structure for HMDB0304804 (Leu-Leu-Tyr)

3D Structure for HMDB0304804 (Leu-Leu-Tyr)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra