Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:40:46 UTC

Update Date

2021-09-26 23:18:05 UTC

HMDB ID

HMDB0260140

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid

Description

2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid 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 2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-[[(2s)-2-aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid 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


  Mrv1652309122101412D          

 25 26  0  0  0  0            999 V2000
    1.5395   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.4270    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END

HMDB0260140
     RDKit          3D
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.5055   -2.7479    2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -2.7839    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -3.9570    1.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -1.5504    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -1.5744    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -0.3592    0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -0.3597    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.3357    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -0.3477    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.3863   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -0.3992   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.4376   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -0.4651   -3.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.4519   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.4131   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.4002   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    0.8473    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    1.4197   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    2.6376   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    3.8344   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    4.6122   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    4.1004   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    1.8071    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    2.5826    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    1.8914    1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -3.0564    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -3.4816    3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -1.7679    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -2.9671    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -4.6764    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -3.7145    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.3253    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.3277    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.3799   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -0.4474   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -0.4973   -4.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4722   -3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -0.4464   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.5506    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    0.6402   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    1.6387   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    2.9325   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    2.4289   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    4.8528   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    2.7528    1.9212 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 16  7  1  0
 15 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 25 45  1  0
M  END


  Mrv1652309122101412D          

 25 26  0  0  0  0            999 V2000
    1.5395   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.4270    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260140

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(=O)N(C(CCC(O)=O)C(O)=O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O5/c1-11(19)17(23)20(15(18(24)25)8-9-16(21)22)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10-11,15H,8-9,19H2,1H3,(H,21,22)(H,24,25)

> <INCHI_KEY>
HPKYNEZNHPFKGT-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O5

> <MOLECULAR_WEIGHT>
344.367

> <EXACT_MASS>
344.137221752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.85416067304581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.1145873052351032

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.260375682493748

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.566623193842561

> <JCHEM_PKA_STRONGEST_BASIC>
8.220482426308877

> <JCHEM_POLAR_SURFACE_AREA>
120.93

> <JCHEM_REFRACTIVITY>
89.70959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260140
     RDKit          3D
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.5055   -2.7479    2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -2.7839    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -3.9570    1.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -1.5504    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -1.5744    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -0.3592    0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -0.3597    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.3357    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -0.3477    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.3863   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -0.3992   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.4376   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -0.4651   -3.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.4519   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.4131   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.4002   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    0.8473    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    1.4197   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    2.6376   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    3.8344   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    4.6122   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    4.1004   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    1.8071    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    2.5826    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    1.8914    1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -3.0564    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -3.4816    3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -1.7679    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -2.9671    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -4.6764    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -3.7145    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.3253    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.3277    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.3799   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -0.4474   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -0.4973   -4.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4722   -3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -0.4464   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.5506    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    0.6402   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    1.6387   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    2.9325   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    2.4289   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    4.8528   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    2.7528    1.9212 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 16  7  1  0
 15 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       2.874  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -5.596   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.976  -5.596   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.334  -4.263   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.564  -2.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.976  -2.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.746  -1.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.286  -1.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.056  -0.262   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.286   1.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.746   1.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.976  -0.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.262   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -1.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874  -4.263   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644  -5.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184  -5.596   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.494  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.184  -8.264   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.644  -2.929   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.184  -2.929   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.874  -1.595   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.564  -8.264   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6                                                       
CONECT   16    5   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0260140
HETATM    1  C1  UNL     1      -0.506  -2.748   2.672  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.049  -2.784   1.226  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.913  -3.957   1.172  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.808  -1.550   0.959  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.065  -1.574   1.120  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.142  -0.359   0.528  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.238  -0.360   0.251  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.251  -0.336   1.172  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.609  -0.348   0.828  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.942  -0.386  -0.500  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.261  -0.399  -0.919  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.610  -0.438  -2.260  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.642  -0.465  -3.239  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.334  -0.452  -2.816  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.971  -0.413  -1.479  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.652  -0.400  -1.088  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.968   0.847   0.363  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.832   1.420  -0.993  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.643   2.638  -1.261  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.299   3.834  -0.487  1.00  0.00           C  
HETATM   21  O2  UNL     1      -3.235   4.612  -0.135  1.00  0.00           O  
HETATM   22  O3  UNL     1      -0.999   4.100  -0.162  1.00  0.00           O  
HETATM   23  C18 UNL     1      -1.611   1.807   1.422  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.481   2.583   1.959  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.304   1.891   1.866  1.00  0.00           O  
HETATM   26  H1  UNL     1       0.540  -3.056   2.677  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.053  -3.482   3.308  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.618  -1.768   3.135  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.194  -2.967   0.556  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.489  -4.676   1.782  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.893  -3.714   1.434  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.015  -0.325   2.223  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.377  -0.328   1.585  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.044  -0.380  -0.145  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.659  -0.447  -2.577  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.934  -0.497  -4.281  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.559  -0.472  -3.566  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.092  -0.446  -1.872  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.038   0.551   0.599  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.186   0.640  -1.725  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.737   1.639  -1.162  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.481   2.932  -2.348  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.747   2.429  -1.207  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.440   4.853  -0.536  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.187   2.753   1.921  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31
CONECT    4    5    5    6
CONECT    6    7   17
CONECT    7    8    8   16
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   15
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   16
CONECT   16   38
CONECT   17   18   23   39
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   21   21   22
CONECT   22   44
CONECT   23   24   24   25
CONECT   25   45
END

HMDB0260140
     RDKit          3D
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.5055   -2.7479    2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -2.7839    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -3.9570    1.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -1.5504    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -1.5744    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -0.3592    0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -0.3597    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.3357    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -0.3477    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.3863   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -0.3992   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -0.4376   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -0.4651   -3.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.4519   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.4131   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.4002   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    0.8473    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    1.4197   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    2.6376   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    3.8344   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    4.6122   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    4.1004   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    1.8071    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    2.5826    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    1.8914    1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -3.0564    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -3.4816    3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -1.7679    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -2.9671    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -4.6764    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -3.7145    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.3253    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.3277    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.3799   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -0.4474   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -0.4973   -4.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4722   -3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -0.4464   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.5506    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    0.6402   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    1.6387   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    2.9325   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    2.4289   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    4.8528   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    2.7528    1.9212 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 16  7  1  0
 15 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 25 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[2-Amino-N-(naphthalen-2-yl)propanamido]pentanedioate	Generator
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioate	Generator

Chemical Formula

C₁₈H₂₀N₂O₅

Average Molecular Weight

344.367

Monoisotopic Molecular Weight

344.137221752

IUPAC Name

2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid

Traditional Name

2-[2-amino-N-(naphthalen-2-yl)propanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)N(C(CCC(O)=O)C(O)=O)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C18H20N2O5/c1-11(19)17(23)20(15(18(24)25)8-9-16(21)22)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10-11,15H,8-9,19H2,1H3,(H,21,22)(H,24,25)

InChI Key

HPKYNEZNHPFKGT-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
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Naphthalene
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Hydrocarbon derivative
Amine
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.8	ALOGPS
logP	-1.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.71 m³·mol⁻¹	ChemAxon
Polarizability	34.85 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	180.346	32859911
AllCCS	[M+H-H2O]+	177.592	32859911
AllCCS	[M+Na]+	183.614	32859911
AllCCS	[M+NH4]+	182.886	32859911
AllCCS	[M-H]-	179.407	32859911
AllCCS	[M+Na-2H]-	179.468	32859911
AllCCS	[M+HCOO]-	179.665	32859911
DeepCCS	[M+H]+	179.121	30932474
DeepCCS	[M-H]-	176.763	30932474
DeepCCS	[M-2H]-	210.891	30932474
DeepCCS	[M+Na]+	186.18	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid	CC(N)C(=O)N(C(CCC(O)=O)C(O)=O)C1=CC2=CC=CC=C2C=C1	4599.4	Standard polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid	CC(N)C(=O)N(C(CCC(O)=O)C(O)=O)C1=CC2=CC=CC=C2C=C1	2540.8	Standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid	CC(N)C(=O)N(C(CCC(O)=O)C(O)=O)C1=CC2=CC=CC=C2C=C1	2954.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2988.1	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2964.6	Standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3666.6	Standard polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TMS,isomer #2	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3142.0	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TMS,isomer #2	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3135.3	Standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TMS,isomer #2	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3868.9	Standard polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TMS,isomer #3	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3152.9	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TMS,isomer #3	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3083.5	Standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TMS,isomer #3	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3814.7	Standard polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,4TMS,isomer #1	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3116.8	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,4TMS,isomer #1	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3090.3	Standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,4TMS,isomer #1	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3515.4	Standard polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3695.4	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3544.3	Standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3859.2	Standard polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TBDMS,isomer #2	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3907.5	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TBDMS,isomer #2	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3651.3	Standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TBDMS,isomer #2	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3964.9	Standard polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TBDMS,isomer #3	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3915.5	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TBDMS,isomer #3	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3613.5	Standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,3TBDMS,isomer #3	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3934.2	Standard polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,4TBDMS,isomer #1	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4021.9	Semi standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,4TBDMS,isomer #1	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3794.2	Standard non polar	33892256
(2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid,4TBDMS,isomer #1	CC(C(=O)N(C1=CC=C2C=CC=CC2=C1)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3758.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-6391000000-821785cee93729599a65	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid (HMDB0260140)

MOL for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D MOL for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D SDF for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D-SDF for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

PDB for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D PDB for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

SMILES for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

INCHI for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

Structure for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

3D Structure for HMDB0260140 ((2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra