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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:41:58 UTC

Update Date

2021-09-26 22:52:21 UTC

HMDB ID

HMDB0244548

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Z-Leu-Leu-Norvalinal

Description

MG 115, also known as Z-LLNV, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on MG 115. This compound has been identified in human blood as reported by (PMID: 31557052 ). Z-leu-leu-norvalinal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Z-Leu-Leu-Norvalinal is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309102123422D          

 33 33  0  0  0  0            999 V2000
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0244548
     RDKit          3D
Z-Leu-Leu-Norvalinal
 72 72  0  0  0  0  0  0  0  0999 V2000
    4.4116    4.0314   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    3.2617   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    2.6327   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    1.8307   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.2721   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    0.0733   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    0.7191   -0.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0578   -0.2076    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4274   -0.1478    2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -1.4928    2.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -2.4881    2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.3653    4.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.1224    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    0.9644   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -0.1524   -0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8930    2.1327   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1466    1.3151   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0632    2.5266    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.9165   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -0.0164   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1401   -3.3390   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -4.2090    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -4.2351   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -5.2591   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7027   -3.0132    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0480   -1.9882    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -3.2160    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  7  1  0
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 33 28  1  0
  1 34  1  0
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 33 72  1  0
M  END


  Mrv1652309102123422D          

 33 33  0  0  0  0            999 V2000
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 31 32  1  0  0  0  0
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 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244548

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)

> <INCHI_KEY>
QEJRGURBLQWEOU-UHFFFAOYSA-N

> <FORMULA>
C25H39N3O5

> <MOLECULAR_WEIGHT>
461.603

> <EXACT_MASS>
461.288971368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.308905570002366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxopentan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.827556667333332

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.062859276511254

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445644860816337

> <JCHEM_PKA_STRONGEST_BASIC>
-3.069623670333647

> <JCHEM_POLAR_SURFACE_AREA>
113.60000000000001

> <JCHEM_REFRACTIVITY>
126.3189

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxopentan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244548
     RDKit          3D
Z-Leu-Leu-Norvalinal
 72 72  0  0  0  0  0  0  0  0999 V2000
    4.4116    4.0314   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    3.2617   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    2.6327   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    1.8307   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.2721   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    0.0733   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    0.7191   -0.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    0.5548    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    1.3869    0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.6401   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -1.8570    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -3.1859   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.3075    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -3.4166    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -0.5188    0.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -0.2076    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.0463   -1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.0136    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.1478    2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -1.4928    2.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -2.4881    2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.3653    4.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.1224    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    0.9644   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -0.1524   -0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    2.0903   -1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    2.1327   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    1.4675   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    0.9981   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585    0.3858    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4757    0.2419   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500    0.7013   -2.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    1.3151   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    3.3567   -4.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    4.3795   -3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    4.9357   -3.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    2.5181   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    4.0304   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    2.0336   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    3.4664   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    2.5266    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.9165   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -0.0164   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.5772   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -1.8155   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290   -1.8595    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -3.3390   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -4.2090    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -4.2351   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -5.2591   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -4.5295    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -3.0132    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -2.9789    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127   -0.6496    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.9210    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    0.2164    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.5825    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -1.8388    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -1.9882    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -3.2160    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -3.0667    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -0.6198    4.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -2.3755    4.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -1.0308    4.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.0842    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    1.7936   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    3.2227   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    1.0999    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    0.0048    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230   -0.2472   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1541    0.5903   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0381    1.6857   -3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 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
 16 17  2  0
 16 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  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.337 -16.940   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.338 -16.170   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      21.339 -16.940   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0244548
HETATM    1  C1  UNL     1       4.412   4.031  -3.440  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.179   3.262  -2.166  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.494   2.633  -1.750  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.346   1.831  -0.474  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.696   1.272  -0.169  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.873   0.073  -0.102  1.00  0.00           O  
HETATM    7  N1  UNL     1       4.437   0.719  -0.640  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.258   0.555   0.107  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.936   1.387   0.966  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.352  -0.640  -0.120  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.148  -1.857   0.062  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.513  -3.186  -0.116  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.569  -4.308   0.096  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.422  -3.417   0.907  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.203  -0.519   0.781  1.00  0.00           N  
HETATM   16  C12 UNL     1      -0.058  -0.208   0.264  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.115  -0.046  -1.046  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.344  -0.014   0.895  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.427  -0.148   2.350  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.144  -1.493   2.930  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.154  -2.488   2.367  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.359  -1.365   4.441  1.00  0.00           C  
HETATM   23  N3  UNL     1      -2.080   1.122   0.339  1.00  0.00           N  
HETATM   24  C18 UNL     1      -3.173   0.964  -0.540  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.599  -0.152  -0.915  1.00  0.00           O  
HETATM   26  O5  UNL     1      -3.812   2.090  -1.019  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.893   2.133  -1.886  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.121   1.468  -1.418  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.276   0.998  -0.143  1.00  0.00           C  
HETATM   30  C22 UNL     1      -7.459   0.386   0.195  1.00  0.00           C  
HETATM   31  C23 UNL     1      -8.476   0.242  -0.724  1.00  0.00           C  
HETATM   32  C24 UNL     1      -8.350   0.701  -2.005  1.00  0.00           C  
HETATM   33  C25 UNL     1      -7.147   1.315  -2.320  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.315   3.357  -4.304  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.486   4.379  -3.449  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.755   4.936  -3.523  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.391   2.518  -2.261  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.852   4.030  -1.410  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.835   2.034  -2.614  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.192   3.466  -1.531  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.063   2.527   0.311  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.548   1.916  -0.001  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.665  -0.016  -1.365  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.956  -0.577  -1.166  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.992  -1.815  -0.707  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.729  -1.860   1.043  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.140  -3.339  -1.142  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.047  -4.209   1.081  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.283  -4.235  -0.750  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.022  -5.259  -0.008  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.311  -4.529   1.076  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.703  -3.013   1.885  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.472  -2.979   0.582  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.413  -0.650   1.775  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.995  -0.921   0.488  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.429   0.216   2.719  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.718   0.582   2.863  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.136  -1.839   2.749  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.048  -1.988   1.989  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.459  -3.216   3.144  1.00  0.00           H  
HETATM   61  H28 UNL     1      -1.698  -3.067   1.543  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.672  -0.620   4.852  1.00  0.00           H  
HETATM   63  H30 UNL     1      -1.186  -2.375   4.861  1.00  0.00           H  
HETATM   64  H31 UNL     1      -2.405  -1.031   4.608  1.00  0.00           H  
HETATM   65  H32 UNL     1      -1.785   2.084   0.603  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.630   1.794  -2.910  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.159   3.223  -2.018  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.487   1.100   0.614  1.00  0.00           H  
HETATM   69  H36 UNL     1      -7.602   0.005   1.210  1.00  0.00           H  
HETATM   70  H37 UNL     1      -9.423  -0.247  -0.457  1.00  0.00           H  
HETATM   71  H38 UNL     1      -9.154   0.590  -2.735  1.00  0.00           H  
HETATM   72  H39 UNL     1      -7.038   1.686  -3.344  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5    7   41
CONECT    5    6    6   42
CONECT    7    8   43
CONECT    8    9    9   10
CONECT   10   11   15   44
CONECT   11   12   45   46
CONECT   12   13   14   47
CONECT   13   48   49   50
CONECT   14   51   52   53
CONECT   15   16   54
CONECT   16   17   17   18
CONECT   18   19   23   55
CONECT   19   20   56   57
CONECT   20   21   22   58
CONECT   21   59   60   61
CONECT   22   62   63   64
CONECT   23   24   65
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   66   67
CONECT   28   29   29   33
CONECT   29   30   68
CONECT   30   31   31   69
CONECT   31   32   70
CONECT   32   33   33   71
CONECT   33   72
END

HMDB0244548
     RDKit          3D
Z-Leu-Leu-Norvalinal
 72 72  0  0  0  0  0  0  0  0999 V2000
    4.4116    4.0314   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    3.2617   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    2.6327   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    1.8307   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.2721   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    0.0733   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    0.7191   -0.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    0.5548    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    1.3869    0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.6401   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -1.8570    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -3.1859   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.3075    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -3.4166    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -0.5188    0.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -0.2076    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.0463   -1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.0136    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.1478    2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -1.4928    2.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -2.4881    2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.3653    4.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.1224    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    0.9644   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -0.1524   -0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    2.0903   -1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    2.1327   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    1.4675   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    0.9981   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585    0.3858    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4757    0.2419   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500    0.7013   -2.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    1.3151   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    3.3567   -4.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    4.3795   -3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    4.9357   -3.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    2.5181   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    4.0304   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    2.0336   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    3.4664   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    2.5266    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.9165   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -0.0164   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.5772   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -1.8155   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290   -1.8595    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -3.3390   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -4.2090    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -4.2351   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -5.2591   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -4.5295    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -3.0132    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -2.9789    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127   -0.6496    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.9210    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    0.2164    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.5825    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -1.8388    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -1.9882    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -3.2160    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -3.0667    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -0.6198    4.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -2.3755    4.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -1.0308    4.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.0842    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    1.7936   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    3.2227   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    1.0999    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    0.0048    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230   -0.2472   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1541    0.5903   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0381    1.6857   -3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 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
 16 17  2  0
 16 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  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CBZ-Leu-leu-norvalinal	MeSH
N-Carbobenzoxyl-L-leucinyl-L-leucinyl-L-norvalinal	MeSH
Z-LLNV	MeSH
ZLLnVal	MeSH
Benzyloxycarbonyl-leucyl-leucyl-norvalinal	MeSH
Carbobenzoxy-leucyl-leucyl-norvalinal	MeSH
Carbobenzoxyl-leucinyl-leucinyl-norvalinal-H	MeSH
Carbobenzyloxy-LLNV aldehyde	MeSH
Carbobenzyloxy-leucyl-leucyl-norvalinal	MeSH
2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-4-methyl-N-(1-oxopentan-2-yl)pentanimidate	Generator

Chemical Formula

C₂₅H₃₉N₃O₅

Average Molecular Weight

461.603

Monoisotopic Molecular Weight

461.288971368

IUPAC Name

benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxopentan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

Traditional Name

benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxopentan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

CAS Registry Number

Not Available

SMILES

CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O

InChI Identifier

InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)

InChI Key

QEJRGURBLQWEOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzyloxycarbonyl
Monocyclic benzene moiety
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Carbamic acid ester
Secondary carboxylic acid amide
Carboxamide group
Aldehyde
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.89	ALOGPS
logP	3.83	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.6 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	126.32 m³·mol⁻¹	ChemAxon
Polarizability	51.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	212.862	30932474
DeepCCS	[M-H]-	210.504	30932474
DeepCCS	[M-2H]-	245.013	30932474
DeepCCS	[M+Na]+	221.179	30932474
AllCCS	[M+H]+	219.4	32859911
AllCCS	[M+H-H2O]+	217.8	32859911
AllCCS	[M+NH4]+	220.8	32859911
AllCCS	[M+Na]+	221.2	32859911
AllCCS	[M-H]-	202.6	32859911
AllCCS	[M+Na-2H]-	204.5	32859911
AllCCS	[M+HCOO]-	206.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Z-Leu-Leu-Norvalinal,1TMS,isomer #1	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3304.3	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #1	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3072.7	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #1	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	4464.5	Standard polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #2	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3085.4	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #2	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3060.8	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #2	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4274.7	Standard polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #3	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3068.6	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #3	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3090.3	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #3	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4226.0	Standard polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #4	CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3076.2	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #4	CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3071.5	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TMS,isomer #4	CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4272.8	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #1	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3215.0	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #1	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3033.6	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #1	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4189.8	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #2	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3218.2	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #2	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3126.7	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #2	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4230.7	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #3	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3220.5	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #3	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3100.4	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #3	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4266.6	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3026.8	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3142.2	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3989.5	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #5	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3045.9	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #5	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3137.7	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #5	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4010.4	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #6	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3040.7	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #6	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3158.3	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TMS,isomer #6	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3977.6	Standard polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #1	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3172.1	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #1	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3100.0	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #1	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3955.3	Standard polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #2	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3196.3	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #2	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3094.6	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #2	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3974.0	Standard polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #3	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3214.2	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #3	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3170.5	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #3	CCCC(=CO[Si](C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4043.3	Standard polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3047.4	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3228.5	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3768.3	Standard polar	33892256
Z-Leu-Leu-Norvalinal,4TMS,isomer #1	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3182.9	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,4TMS,isomer #1	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3163.0	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,4TMS,isomer #1	CCCC(=CO[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3782.5	Standard polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3542.1	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	3216.1	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	4536.8	Standard polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #2	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3365.9	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #2	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3218.6	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #2	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4293.2	Standard polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #3	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3354.3	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #3	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3249.8	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #3	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4243.1	Standard polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #4	CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3370.2	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #4	CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3224.8	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,1TBDMS,isomer #4	CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4282.8	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3679.3	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3305.3	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4273.4	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #2	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3707.3	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #2	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3409.9	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #2	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4327.9	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #3	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3716.0	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #3	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3382.1	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #3	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4352.1	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3576.1	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3466.3	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4071.4	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #5	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3589.1	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #5	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3451.1	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #5	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4079.3	Standard polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #6	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3597.1	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #6	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.4	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,2TBDMS,isomer #6	CCCC(C=O)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4053.3	Standard polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3853.8	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.8	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4098.9	Standard polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #2	CCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3879.3	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #2	CCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3513.4	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #2	CCCC(=CO[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4106.3	Standard polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #3	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3894.3	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #3	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3607.6	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #3	CCCC(=CO[Si](C)(C)C(C)(C)C)NC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4183.5	Standard polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3849.5	Semi standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3696.6	Standard non polar	33892256
Z-Leu-Leu-Norvalinal,3TBDMS,isomer #4	CCCC(C=O)N(C(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3922.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Leu-Leu-Norvalinal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9062200000-5bc10656198b9756f409	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Leu-Leu-Norvalinal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Z-Leu-Leu-Norvalinal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Z-Leu-Leu-Norvalinal 10V, Positive-QTOF	splash10-0il0-1424900000-4acf17039daf5d23424c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Z-Leu-Leu-Norvalinal 20V, Positive-QTOF	splash10-0019-8469100000-f70f022ac21f8455f17c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Z-Leu-Leu-Norvalinal 40V, Positive-QTOF	splash10-0006-9200000000-fff2dc8c63adb92b1814	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Z-Leu-Leu-Norvalinal 10V, Negative-QTOF	splash10-0zmi-0029000000-27f6df53bc518de870cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Z-Leu-Leu-Norvalinal 20V, Negative-QTOF	splash10-002f-7985000000-9242e66dc5f0eea4b7aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Z-Leu-Leu-Norvalinal 40V, Negative-QTOF	splash10-06vl-5930000000-97ceb46ef8790f87f37f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11248947

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22235288

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Z-Leu-Leu-Norvalinal (HMDB0244548)

MOL for HMDB0244548 (Z-Leu-Leu-Norvalinal)

3D MOL for HMDB0244548 (Z-Leu-Leu-Norvalinal)

3D SDF for HMDB0244548 (Z-Leu-Leu-Norvalinal)

3D-SDF for HMDB0244548 (Z-Leu-Leu-Norvalinal)

PDB for HMDB0244548 (Z-Leu-Leu-Norvalinal)

3D PDB for HMDB0244548 (Z-Leu-Leu-Norvalinal)

SMILES for HMDB0244548 (Z-Leu-Leu-Norvalinal)

INCHI for HMDB0244548 (Z-Leu-Leu-Norvalinal)

Structure for HMDB0244548 (Z-Leu-Leu-Norvalinal)

3D Structure for HMDB0244548 (Z-Leu-Leu-Norvalinal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra