Hmdb loader

Showing metabocard for ((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine (HMDB0242231)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-28 18:48:22 UTC
Update Date2021-09-26 22:47:35 UTC
HMDB IDHMDB0242231
Secondary Accession NumbersNone
Metabolite Identification
Common Name((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine
Description((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine 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 ((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine. This compound has been identified in human blood as reported by (PMID: 31557052 ). ((4-(4-amidinophenoxy)butanoyl)aspartyl)valine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242231 (((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine)

  Mrv1652308282120582D          

 31 31  0  0  0  0            999 V2000
    3.7540   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -6.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -6.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -5.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -6.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -4.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636   -5.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -4.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3668   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700   -6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5495   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1732   -6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527   -6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5764   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4205   -7.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409   -8.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0173   -7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0441   -8.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8236   -8.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8882   -9.1580    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0242231 (((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine)

HMDB0242231
     RDKit          3D
((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine
 59 59  0  0  0  0  0  0  0  0999 V2000
    5.5886   -0.5631   -2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    0.0778   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    0.4974   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    1.1930   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.6455    0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    1.0868    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.9988   -0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    0.5568    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.7115    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.1625    3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.8278    3.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -1.0780    3.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    1.1911    0.6355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.3931    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -0.8607    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    1.0349   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.0531   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -0.8980    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -1.7782    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301   -1.5625   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381   -0.3427   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716   -0.2232   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515   -1.3165   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1357   -1.1065   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8857   -2.0667   -1.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6855    0.2024   -1.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015   -2.5240   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812   -2.6831   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    1.9118    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657    1.9857    1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    2.5003   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -0.9872   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255   -1.4127   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.1332   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753   -0.6916   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6824    0.5641   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806   -0.3320   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809    1.3967   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    1.9642   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -0.1070    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -0.5335    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.7735    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.0646    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.8914    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.2156    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    1.6487    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.7897   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.5879   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.5501   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.4496    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -0.2903    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143    0.5741    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4487    0.7415   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5461   -3.0379   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2662    1.0218   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5674    0.4158   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6706   -3.4099   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114   -3.6528   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608    3.5028   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  3
 24 26  1  0
 23 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 29 31  1  0
 28 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
M  END
Download

3D SDF for HMDB0242231 (((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine)

  Mrv1652308282120582D          

 31 31  0  0  0  0            999 V2000
    3.7540   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -6.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -6.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -5.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -6.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -4.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636   -5.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -4.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3668   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700   -6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5495   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1732   -6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527   -6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5764   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4205   -7.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409   -8.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0173   -7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0441   -8.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8236   -8.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8882   -9.1580    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242231

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)C(CC(O)=O)NC(=O)CCCOC1=CC=C(C=C1)C(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O7/c1-11(2)17(20(29)30)24-19(28)14(10-16(26)27)23-15(25)4-3-9-31-13-7-5-12(6-8-13)18(21)22/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,21,22)(H,23,25)(H,24,28)(H,26,27)(H,29,30)

> <INCHI_KEY>
JFCXCBBSUORTNS-UHFFFAOYSA-N

> <FORMULA>
C20H28N4O7

> <MOLECULAR_WEIGHT>
436.465

> <EXACT_MASS>
436.195799258

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.983860713619244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[4-(4-carbamimidoylphenoxy)butanamido]-3-carboxypropanamido}-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-2.0661605834089936

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.978525847278513

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.22146738978514

> <JCHEM_PKA_STRONGEST_BASIC>
11.712807570545083

> <JCHEM_POLAR_SURFACE_AREA>
191.9

> <JCHEM_REFRACTIVITY>
119.3585

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[4-(4-carbamimidoylphenoxy)butanamido]-3-carboxypropanamido}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242231 (((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine)

HMDB0242231
     RDKit          3D
((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine
 59 59  0  0  0  0  0  0  0  0999 V2000
    5.5886   -0.5631   -2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    0.0778   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    0.4974   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    1.1930   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.6455    0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    1.0868    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.9988   -0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    0.5568    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.7115    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.1625    3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.8278    3.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -1.0780    3.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    1.1911    0.6355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.3931    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -0.8607    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    1.0349   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.0531   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -0.8980    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -1.7782    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301   -1.5625   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381   -0.3427   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716   -0.2232   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515   -1.3165   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1357   -1.1065   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8857   -2.0667   -1.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6855    0.2024   -1.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015   -2.5240   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812   -2.6831   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    1.9118    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657    1.9857    1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    2.5003   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -0.9872   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255   -1.4127   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.1332   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753   -0.6916   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6824    0.5641   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806   -0.3320   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809    1.3967   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    1.9642   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -0.1070    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -0.5335    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.7735    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.0646    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.8914    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.2156    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    1.6487    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.7897   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.5879   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.5501   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.4496    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -0.2903    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143    0.5741    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4487    0.7415   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5461   -3.0379   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2662    1.0218   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5674    0.4158   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6706   -3.4099   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114   -3.6528   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608    3.5028   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  3
 24 26  1  0
 23 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 29 31  1  0
 28 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 31 59  1  0
M  END
Download

PDB for HMDB0242231 (((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine)

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0       7.007  -9.534   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.463  -9.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.754  -7.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.627 -10.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.500 -12.558   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.881 -12.054   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      11.082  -9.534   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.246 -10.542   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.955 -12.054   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.701 -10.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.992  -8.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.828  -7.517   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.373  -8.021   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.119  -6.005   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      14.865 -11.046   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      16.321 -10.542   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.612  -9.030   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.485 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.940 -11.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.104 -12.054   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.559 -11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      22.723 -12.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.178 -12.054   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.343 -13.062   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.052 -14.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.596 -15.079   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.432 -14.070   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.216 -15.583   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      27.671 -15.079   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      25.925 -17.095   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
Download

3D PDB for HMDB0242231 (((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine)

COMPND    HMDB0242231
HETATM    1  C1  UNL     1       5.589  -0.563  -2.068  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.579   0.078  -1.147  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.811   0.497  -1.874  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.907   1.193  -0.395  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.805   0.645   0.373  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.470   1.087   0.223  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.259   1.999  -0.623  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.335   0.557   0.980  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.558   0.712   2.471  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.384   0.162   3.190  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.321   0.828   3.245  1.00  0.00           O  
HETATM   12  O3  UNL     1       1.405  -1.078   3.818  1.00  0.00           O  
HETATM   13  N2  UNL     1       1.084   1.191   0.636  1.00  0.00           N  
HETATM   14  C9  UNL     1      -0.005   0.393   0.158  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.117  -0.861   0.034  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.281   1.035  -0.193  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.361   0.053  -0.574  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.739  -0.898   0.511  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.737  -1.778   0.142  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.030  -1.563  -0.182  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.638  -0.343  -0.167  1.00  0.00           C  
HETATM   22  C15 UNL     1      -6.972  -0.223  -0.522  1.00  0.00           C  
HETATM   23  C16 UNL     1      -7.752  -1.317  -0.904  1.00  0.00           C  
HETATM   24  C17 UNL     1      -9.136  -1.107  -1.258  1.00  0.00           C  
HETATM   25  N3  UNL     1      -9.886  -2.067  -1.615  1.00  0.00           N  
HETATM   26  N4  UNL     1      -9.686   0.202  -1.210  1.00  0.00           N  
HETATM   27  C18 UNL     1      -7.102  -2.524  -0.904  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.781  -2.683  -0.560  1.00  0.00           C  
HETATM   29  C20 UNL     1       6.862   1.912   0.475  1.00  0.00           C  
HETATM   30  O6  UNL     1       6.666   1.986   1.703  1.00  0.00           O  
HETATM   31  O7  UNL     1       7.973   2.500  -0.082  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.723  -0.987  -1.513  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.026  -1.413  -2.635  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.178   0.133  -2.820  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.875  -0.692  -0.391  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.682   0.564  -1.179  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.081  -0.332  -2.585  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.681   1.397  -2.497  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.525   1.964  -1.124  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.002  -0.107   1.065  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.254  -0.534   0.794  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.735   1.773   2.709  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.421   0.065   2.733  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.750  -1.891   3.285  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.928   2.216   0.717  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.662   1.649   0.678  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.113   1.790  -0.990  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.918  -0.588  -1.411  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.209   0.550  -1.026  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.871  -1.450   0.945  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.142  -0.290   1.389  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.114   0.574   0.143  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.449   0.741  -0.510  1.00  0.00           H  
HETATM   54  H23 UNL     1      -9.546  -3.038  -1.669  1.00  0.00           H  
HETATM   55  H24 UNL     1      -9.266   1.022  -1.700  1.00  0.00           H  
HETATM   56  H25 UNL     1     -10.567   0.416  -0.663  1.00  0.00           H  
HETATM   57  H26 UNL     1      -7.671  -3.410  -1.196  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.311  -3.653  -0.574  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.961   3.503  -0.221  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   29   39
CONECT    5    6   40
CONECT    6    7    7    8
CONECT    8    9   13   41
CONECT    9   10   42   43
CONECT   10   11   11   12
CONECT   12   44
CONECT   13   14   45
CONECT   14   15   15   16
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20
CONECT   20   21   21   28
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24   27
CONECT   24   25   25   26
CONECT   25   54
CONECT   26   55   56
CONECT   27   28   28   57
CONECT   28   58
CONECT   29   30   30   31
CONECT   31   59
END
Download

SMILES for HMDB0242231 (((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine)

CC(C)C(NC(=O)C(CC(O)=O)NC(=O)CCCOC1=CC=C(C=C1)C(N)=N)C(O)=O
Download

INCHI for HMDB0242231 (((4-(4-Amidinophenoxy)butanoyl)aspartyl)valine)

InChI=1S/C20H28N4O7/c1-11(2)17(20(29)30)24-19(28)14(10-16(26)27)23-15(25)4-3-9-31-13-7-5-12(6-8-13)18(21)22/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,21,22)(H,23,25)(H,24,28)(H,26,27)(H,29,30)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H28N4O7
Average Molecular Weight436.465
Monoisotopic Molecular Weight436.195799258
IUPAC Name2-{2-[4-(4-carbamimidoylphenoxy)butanamido]-3-carboxypropanamido}-3-methylbutanoic acid
Traditional Name2-{2-[4-(4-carbamimidoylphenoxy)butanamido]-3-carboxypropanamido}-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(NC(=O)C(CC(O)=O)NC(=O)CCCOC1=CC=C(C=C1)C(N)=N)C(O)=O
InChI Identifier
InChI=1S/C20H28N4O7/c1-11(2)17(20(29)30)24-19(28)14(10-16(26)27)23-15(25)4-3-9-31-13-7-5-12(6-8-13)18(21)22/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,21,22)(H,23,25)(H,24,28)(H,26,27)(H,29,30)
InChI KeyJFCXCBBSUORTNS-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Aspartic acid or derivatives
  • Valine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Fatty amide
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Fatty acyl
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amidine
  • Carboximidamide
  • Carboxylic acid amidine
  • Carboxylic acid
  • Ether
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23172482
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44461963
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]