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 18:24:22 UTC

Update Date

2021-09-26 23:13:49 UTC

HMDB ID

HMDB0257440

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sacubitrilat

Description

5-{[1,1'-biphenyl]-4-yl}-4-[(3-carboxy-1-hydroxypropylidene)amino]-2-methylpentanoic acid belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 5-{[1,1'-biphenyl]-4-yl}-4-[(3-carboxy-1-hydroxypropylidene)amino]-2-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sacubitrilat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sacubitrilat 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


  Mrv1652309112120242D          

 28 29  0  0  0  0            999 V2000
    5.2883   -6.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -6.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -5.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -5.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6090   -3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9592   -3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892   -4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -5.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -7.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -7.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -8.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -6.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -8.2046    0.0000 O   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  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
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0257440
     RDKit          3D
Sacubitrilat
 53 54  0  0  0  0  0  0  0  0999 V2000
   -3.3933   -1.7301   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -1.8696   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.2043    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.2678    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.7242    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.3805    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.2611    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    0.9654   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -0.2118    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.5188   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -1.8193   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -2.0870   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -1.1029   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.2084   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    0.4762   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -1.0872    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.7908    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.6053    0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    1.6033   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    2.2123   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    1.9476    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    3.0757   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    3.4268    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789    2.7186   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    4.5266    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -3.3407   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -3.7725   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -4.1730   -1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -0.8445   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -2.6363   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -1.6849    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -1.5011   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -1.3979   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -1.6632    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.8386   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    1.8165    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.2607    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    2.1888   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.6805   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -2.6261   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -3.1066   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9290   -1.3497   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378    0.9978   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    1.4951   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.0198    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.5041    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.1186    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    1.0643    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    2.2693    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    2.8298   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    3.9700   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    5.0986    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -4.9859   -1.6731 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 17  6  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 25 52  1  0
 28 53  1  0
M  END


  Mrv1652309112120242D          

 28 29  0  0  0  0            999 V2000
    5.2883   -6.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -6.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -5.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -5.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6090   -3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9592   -3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892   -4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -5.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -7.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -7.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -8.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -6.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -8.2046    0.0000 O   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  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
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257440

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)

> <INCHI_KEY>
DOBNVUFHFMVMDB-UHFFFAOYSA-N

> <FORMULA>
C22H25NO5

> <MOLECULAR_WEIGHT>
383.444

> <EXACT_MASS>
383.173272909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38791994381268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[1,1'-biphenyl]-4-yl}-4-(3-carboxypropanamido)-2-methylpentanoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
3.2850207670000007

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.737715103706745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.975430629766936

> <JCHEM_PKA_STRONGEST_BASIC>
-1.55184978084861

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
104.54339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[1,1'-biphenyl]-4-yl}-4-(3-carboxypropanamido)-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257440
     RDKit          3D
Sacubitrilat
 53 54  0  0  0  0  0  0  0  0999 V2000
   -3.3933   -1.7301   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -1.8696   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.2043    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.2678    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.7242    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.3805    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.2611    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    0.9654   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -0.2118    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.5188   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -1.8193   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -2.0870   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -1.1029   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.2084   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    0.4762   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -1.0872    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.7908    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.6053    0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    1.6033   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    2.2123   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    1.9476    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    3.0757   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    3.4268    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789    2.7186   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    4.5266    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -3.3407   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -3.7725   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -4.1730   -1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -0.8445   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -2.6363   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -1.6849    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -1.5011   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -1.3979   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -1.6632    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.8386   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    1.8165    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.2607    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    2.1888   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.6805   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -2.6261   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -3.1066   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9290   -1.3497   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378    0.9978   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    1.4951   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.0198    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.5041    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.1186    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    1.0643    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    2.2693    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    2.8298   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    3.9700   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    5.0986    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -4.9859   -1.6731 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 17  6  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 25 52  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.871 -12.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.384 -12.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.888 -11.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.880 -10.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.384  -8.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.896  -8.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.400  -6.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.912  -6.584   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.920  -7.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.416  -9.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.904  -9.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.433  -7.457   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.937  -6.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.449  -5.711   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.457  -6.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.953  -8.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.441  -8.621   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       9.367 -10.368   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.863 -11.823   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.995 -13.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.351 -12.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.847 -13.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.831 -15.315   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.327 -12.696   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.392 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.904 -13.569   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.888 -15.315   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    4   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0257440
HETATM    1  C1  UNL     1      -3.393  -1.730  -0.848  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.920  -1.870  -0.982  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.082  -1.204   0.047  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.209   0.268   0.181  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.246   0.724   1.278  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.168   0.380   0.933  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.948   1.261   0.191  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.252   0.965  -0.134  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.856  -0.212   0.252  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.247  -0.519  -0.105  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.644  -1.819  -0.301  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.953  -2.087  -0.641  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.905  -1.103  -0.798  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.496   0.208  -0.598  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.195   0.476  -0.260  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.088  -1.087   0.987  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.783  -0.791   1.313  1.00  0.00           C  
HETATM   18  N1  UNL     1      -2.542   0.605   0.638  1.00  0.00           N  
HETATM   19  C18 UNL     1      -3.294   1.603  -0.025  1.00  0.00           C  
HETATM   20  O1  UNL     1      -2.823   2.212  -1.013  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.659   1.948   0.441  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.230   3.076  -0.420  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.597   3.427   0.032  1.00  0.00           C  
HETATM   24  O2  UNL     1      -7.579   2.719  -0.314  1.00  0.00           O  
HETATM   25  O3  UNL     1      -6.858   4.527   0.840  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.619  -3.341  -0.966  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.900  -3.772  -0.037  1.00  0.00           O  
HETATM   28  O5  UNL     1      -2.129  -4.173  -1.953  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.794  -0.844  -1.412  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.864  -2.636  -1.341  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.791  -1.685   0.171  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.656  -1.501  -2.009  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.003  -1.398  -0.243  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.169  -1.663   1.056  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.981   0.839  -0.756  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.391   1.817   1.395  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.559   0.261   2.231  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.441   2.189  -0.102  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.827   1.681  -0.716  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.935  -2.626  -0.189  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.288  -3.107  -0.800  1.00  0.00           H  
HETATM   42  H14 UNL     1       8.929  -1.350  -1.066  1.00  0.00           H  
HETATM   43  H15 UNL     1       8.238   0.998  -0.720  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.856   1.495  -0.099  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.559  -2.020   1.297  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.190  -1.504   1.899  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.948   0.119   1.459  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.326   1.064   0.284  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.676   2.269   1.499  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.196   2.830  -1.489  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.584   3.970  -0.232  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.116   5.099   1.168  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.665  -4.986  -1.673  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   26   32
CONECT    3    4   33   34
CONECT    4    5   18   35
CONECT    5    6   36   37
CONECT    6    7    7   17
CONECT    7    8   38
CONECT    8    9    9   39
CONECT    9   10   16
CONECT   10   11   11   15
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   44
CONECT   16   17   17   45
CONECT   17   46
CONECT   18   19   47
CONECT   19   20   20   21
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24   24   25
CONECT   25   52
CONECT   26   27   27   28
CONECT   28   53
END

HMDB0257440
     RDKit          3D
Sacubitrilat
 53 54  0  0  0  0  0  0  0  0999 V2000
   -3.3933   -1.7301   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -1.8696   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.2043    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.2678    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.7242    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.3805    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.2611    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    0.9654   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -0.2118    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.5188   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -1.8193   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -2.0870   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -1.1029   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.2084   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    0.4762   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -1.0872    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.7908    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.6053    0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    1.6033   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    2.2123   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    1.9476    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    3.0757   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    3.4268    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789    2.7186   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    4.5266    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -3.3407   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -3.7725   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -4.1730   -1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -0.8445   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -2.6363   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -1.6849    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -1.5011   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -1.3979   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -1.6632    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.8386   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    1.8165    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.2607    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    2.1888   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.6805   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -2.6261   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -3.1066   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9290   -1.3497   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378    0.9978   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    1.4951   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.0198    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.5041    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.1186    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    1.0643    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    2.2693    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    2.8298   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    3.9700   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    5.0986    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -4.9859   -1.6731 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 17  6  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 25 52  1  0
 28 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-{[1,1'-biphenyl]-4-yl}-4-[(3-carboxy-1-hydroxypropylidene)amino]-2-methylpentanoate	Generator

Chemical Formula

C₂₂H₂₅NO₅

Average Molecular Weight

383.444

Monoisotopic Molecular Weight

383.173272909

IUPAC Name

5-{[1,1'-biphenyl]-4-yl}-4-(3-carboxypropanamido)-2-methylpentanoic acid

Traditional Name

5-{[1,1'-biphenyl]-4-yl}-4-(3-carboxypropanamido)-2-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)

InChI Key

DOBNVUFHFMVMDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Gamma amino acid or derivatives
Amphetamine or derivatives
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Fatty acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	1.99	ALOGPS
logP	3.29	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	104.54 m³·mol⁻¹	ChemAxon
Polarizability	41.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.749	30932474
DeepCCS	[M-H]-	188.391	30932474
DeepCCS	[M-2H]-	222.587	30932474
DeepCCS	[M+Na]+	198.462	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.9	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	190.3	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sacubitrilat	CC(CC(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O)C(O)=O	5141.8	Standard polar	33892256
Sacubitrilat	CC(CC(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O)C(O)=O	2844.1	Standard non polar	33892256
Sacubitrilat	CC(CC(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O)C(O)=O	3378.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sacubitrilat,3TMS,isomer #1	CC(CC(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3240.9	Semi standard non polar	33892256
Sacubitrilat,3TMS,isomer #1	CC(CC(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3290.8	Standard non polar	33892256
Sacubitrilat,3TMS,isomer #1	CC(CC(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3810.5	Standard polar	33892256
Sacubitrilat,3TBDMS,isomer #1	CC(CC(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3916.7	Semi standard non polar	33892256
Sacubitrilat,3TBDMS,isomer #1	CC(CC(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3956.4	Standard non polar	33892256
Sacubitrilat,3TBDMS,isomer #1	CC(CC(CC1=CC=C(C2=CC=CC=C2)C=C1)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3972.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f76-3968000000-ecde40e26f89a2828b99	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sacubitrilat GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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

14294670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18962645

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 Sacubitrilat (HMDB0257440)

MOL for HMDB0257440 (Sacubitrilat)

3D MOL for HMDB0257440 (Sacubitrilat)

3D SDF for HMDB0257440 (Sacubitrilat)

3D-SDF for HMDB0257440 (Sacubitrilat)

PDB for HMDB0257440 (Sacubitrilat)

3D PDB for HMDB0257440 (Sacubitrilat)

SMILES for HMDB0257440 (Sacubitrilat)

INCHI for HMDB0257440 (Sacubitrilat)

Structure for HMDB0257440 (Sacubitrilat)

3D Structure for HMDB0257440 (Sacubitrilat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra