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 19:27:48 UTC

Update Date

2021-09-26 23:14:59 UTC

HMDB ID

HMDB0258218

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Semagacestat

Description

Semagacestat belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Semagacestat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Semagacestat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Semagacestat 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

  Mrv1652309112121282D          

 26 27  0  0  0  0            999 V2000
    1.0105   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -5.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -5.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -4.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -5.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -5.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -6.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -5.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079   -5.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244   -4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291   -3.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -5.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -6.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852   -7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694   -7.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   -6.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967   -6.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -6.6526    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 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
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END

HMDB0258218
     RDKit          3D
Semagacestat
 53 54  0  0  0  0  0  0  0  0999 V2000
    1.0466    0.9059   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -0.0983   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.1427   -0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.8125   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.9129   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -0.5830   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -1.6175   -1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.7345    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -0.4885    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045    0.3054    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.0852   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.4208    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.1064   -0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    0.0626    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -1.2349    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -2.1324    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -1.6626    0.8890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -2.4691    2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -1.4297   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -0.2854   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.9432   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    2.0038   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294    3.2473   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    3.4163    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.3266    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    1.0904    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.4505   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.1606   -3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    1.8282   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.0895   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.0379   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    0.3823   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -2.4748   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -1.7242    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302    0.5221    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0377   -0.5980    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -1.2051    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    1.3101    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    0.0562    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    0.3574    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.3803   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    0.3517    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -2.8379    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -3.2794    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -1.7519    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -2.3550   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726   -1.3679    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -0.5478   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225   -0.0659   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870    1.8693   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    4.1075   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    4.3982    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    2.4636    1.4301 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
M  END

  Mrv1652309112121282D          

 26 27  0  0  0  0            999 V2000
    1.0105   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -5.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -5.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -4.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -5.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -5.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -6.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -5.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079   -5.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244   -4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291   -3.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -5.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -6.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852   -7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694   -7.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   -6.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967   -6.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -6.6526    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 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
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258218

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)C(=O)NC(C)C(=O)NC1C2=CC=CC=C2CCN(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)

> <INCHI_KEY>
PKXWXXPNHIWQHW-UHFFFAOYSA-N

> <FORMULA>
C19H27N3O4

> <MOLECULAR_WEIGHT>
361.442

> <EXACT_MASS>
361.200156361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30740146723302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-methyl-N-{1-[(3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl)carbamoyl]ethyl}butanamide

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.39059089533333335

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.779624454385292

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.907400721496273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.694045861698041

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
97.2194

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
semagacestat

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258218
     RDKit          3D
Semagacestat
 53 54  0  0  0  0  0  0  0  0999 V2000
    1.0466    0.9059   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -0.0983   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.1427   -0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.8125   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.9129   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -0.5830   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -1.6175   -1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.7345    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -0.4885    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045    0.3054    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.0852   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.4208    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.1064   -0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    0.0626    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -1.2349    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -2.1324    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -1.6626    0.8890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -2.4691    2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -1.4297   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -0.2854   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.9432   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    2.0038   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294    3.2473   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    3.4163    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.3266    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    1.0904    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.4505   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.1606   -3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    1.8282   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.0895   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.0379   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    0.3823   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -2.4748   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -1.7242    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302    0.5221    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0377   -0.5980    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -1.2051    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    1.3101    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    0.0562    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    0.3574    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.3803   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    0.3517    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -2.8379    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -3.2794    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -1.7519    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -2.3550   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726   -1.3679    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -0.5478   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225   -0.0659   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870    1.8693   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    4.1075   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    4.3982    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    2.4636    1.4301 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 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       1.886 -10.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.220 -10.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.220  -8.568   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.554 -10.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.887 -10.108   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.887  -8.568   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       7.221 -10.878   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.555 -10.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.555  -8.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.888 -10.878   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.888 -12.418   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      11.222 -10.108   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      12.556 -10.878   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.828 -10.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.485  -8.509   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.614  -7.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.086  -7.916   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.429  -9.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.300 -10.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.862 -11.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.092 -13.232   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      13.570 -13.461   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.441 -12.414   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.007 -12.976   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.116 -14.933   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.554 -12.418   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   26                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   13   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26    4                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0258218
HETATM    1  C1  UNL     1       1.047   0.906  -2.437  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.387  -0.098  -1.330  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.750   0.143  -0.942  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.767  -0.813  -1.184  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.484  -1.913  -1.762  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.169  -0.583  -0.790  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.967  -1.617  -1.363  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.361  -0.734   0.710  1.00  0.00           C  
HETATM    9  C6  UNL     1       6.851  -0.489   1.018  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.604   0.305   1.478  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.440   0.085  -0.214  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.905   0.421   0.925  1.00  0.00           O  
HETATM   13  N2  UNL     1      -0.943  -0.106  -0.407  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.932   0.063   0.667  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.556  -1.235   1.015  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.798  -2.132   1.507  1.00  0.00           O  
HETATM   17  N3  UNL     1      -3.901  -1.663   0.889  1.00  0.00           N  
HETATM   18  C11 UNL     1      -4.416  -2.469   2.024  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.823  -1.430  -0.179  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.556  -0.285  -1.076  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.068   0.943  -0.433  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.903   2.004  -0.666  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.629   3.247  -0.156  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.493   3.416   0.600  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.641   2.327   0.837  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.924   1.090   0.323  1.00  0.00           C  
HETATM   27  H1  UNL     1       0.338   0.450  -3.156  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.955   1.161  -3.022  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.675   1.828  -1.980  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.324  -1.089  -1.800  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.995   1.038  -0.484  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.579   0.382  -1.111  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.473  -2.475  -1.244  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.066  -1.724   1.061  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.130   0.522   0.700  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.038  -0.598   2.091  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.447  -1.205   0.409  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.780   1.310   1.029  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.549   0.056   1.585  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.046   0.357   2.526  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.293  -0.380  -1.348  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.326   0.352   1.575  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.406  -2.838   1.698  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.701  -3.279   2.264  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.576  -1.752   2.843  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.886  -2.355  -0.830  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.873  -1.368   0.245  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.857  -0.548  -1.927  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.523  -0.066  -1.620  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.787   1.869  -1.256  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.297   4.108  -0.340  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.265   4.398   1.011  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.753   2.464   1.430  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   11   30
CONECT    3    4   31
CONECT    4    5    5    6
CONECT    6    7    8   32
CONECT    7   33
CONECT    8    9   10   34
CONECT    9   35   36   37
CONECT   10   38   39   40
CONECT   11   12   12   13
CONECT   13   14   41
CONECT   14   15   26   42
CONECT   15   16   16   17
CONECT   17   18   19
CONECT   18   43   44   45
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   22   22   26
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   52
CONECT   25   26   26   53
END

HMDB0258218
     RDKit          3D
Semagacestat
 53 54  0  0  0  0  0  0  0  0999 V2000
    1.0466    0.9059   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -0.0983   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.1427   -0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.8125   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.9129   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -0.5830   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -1.6175   -1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.7345    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -0.4885    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045    0.3054    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.0852   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.4208    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.1064   -0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    0.0626    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -1.2349    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -2.1324    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -1.6626    0.8890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -2.4691    2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -1.4297   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -0.2854   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.9432   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    2.0038   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294    3.2473   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    3.4163    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.3266    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    1.0904    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.4505   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.1606   -3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    1.8282   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.0895   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.0379   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    0.3823   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -2.4748   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -1.7242    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302    0.5221    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0377   -0.5980    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -1.2051    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    1.3101    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    0.0562    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    0.3574    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.3803   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    0.3517    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -2.8379    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -3.2794    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -1.7519    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -2.3550   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726   -1.3679    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -0.5478   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225   -0.0659   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870    1.8693   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    4.1075   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    4.3982    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    2.4636    1.4301 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-3-methyl-N-{1-[(3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl)-C-hydroxycarbonimidoyl]ethyl}butanimidate	HMDB

Chemical Formula

C₁₉H₂₇N₃O₄

Average Molecular Weight

361.442

Monoisotopic Molecular Weight

361.200156361

IUPAC Name

2-hydroxy-3-methyl-N-{1-[(3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl)carbamoyl]ethyl}butanamide

Traditional Name

semagacestat

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)NC(C)C(=O)NC1C2=CC=CC=C2CCN(C)C1=O

InChI Identifier

InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)

InChI Key

PKXWXXPNHIWQHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Benzazepine
Azepine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258218)

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	0.44	ALOGPS
logP	0.39	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.22 m³·mol⁻¹	ChemAxon
Polarizability	38.31 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]+	184.31	30932474
DeepCCS	[M-H]-	181.952	30932474
DeepCCS	[M-2H]-	215.835	30932474
DeepCCS	[M+Na]+	191.063	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	185.2	32859911
AllCCS	[M+NH4]+	189.9	32859911
AllCCS	[M+Na]+	190.6	32859911
AllCCS	[M-H]-	184.8	32859911
AllCCS	[M+Na-2H]-	185.4	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Semagacestat	CC(C)C(O)C(=O)NC(C)C(=O)NC1C2=CC=CC=C2CCN(C)C1=O	4090.3	Standard polar	33892256
Semagacestat	CC(C)C(O)C(=O)NC(C)C(=O)NC1C2=CC=CC=C2CCN(C)C1=O	2419.3	Standard non polar	33892256
Semagacestat	CC(C)C(O)C(=O)NC(C)C(=O)NC1C2=CC=CC=C2CCN(C)C1=O	3053.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Semagacestat,2TMS,isomer #1	CC(C)C(O[Si](C)(C)C)C(=O)N(C(C)C(=O)NC1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C	2780.1	Semi standard non polar	33892256
Semagacestat,2TMS,isomer #1	CC(C)C(O[Si](C)(C)C)C(=O)N(C(C)C(=O)NC1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C	2887.9	Standard non polar	33892256
Semagacestat,2TMS,isomer #1	CC(C)C(O[Si](C)(C)C)C(=O)N(C(C)C(=O)NC1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C	3684.6	Standard polar	33892256
Semagacestat,2TMS,isomer #2	CC(NC(=O)C(O[Si](C)(C)C)C(C)C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C	2691.3	Semi standard non polar	33892256
Semagacestat,2TMS,isomer #2	CC(NC(=O)C(O[Si](C)(C)C)C(C)C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C	2835.2	Standard non polar	33892256
Semagacestat,2TMS,isomer #2	CC(NC(=O)C(O[Si](C)(C)C)C(C)C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C	3502.9	Standard polar	33892256
Semagacestat,2TMS,isomer #3	CC(C)C(O)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C)[Si](C)(C)C	2663.2	Semi standard non polar	33892256
Semagacestat,2TMS,isomer #3	CC(C)C(O)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C)[Si](C)(C)C	2899.6	Standard non polar	33892256
Semagacestat,2TMS,isomer #3	CC(C)C(O)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C)[Si](C)(C)C	3640.9	Standard polar	33892256
Semagacestat,3TMS,isomer #1	CC(C)C(O[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C)[Si](C)(C)C	2721.9	Semi standard non polar	33892256
Semagacestat,3TMS,isomer #1	CC(C)C(O[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C)[Si](C)(C)C	2969.1	Standard non polar	33892256
Semagacestat,3TMS,isomer #1	CC(C)C(O[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C)[Si](C)(C)C	3299.5	Standard polar	33892256
Semagacestat,2TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)NC1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3255.7	Semi standard non polar	33892256
Semagacestat,2TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)NC1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3347.3	Standard non polar	33892256
Semagacestat,2TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)NC1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3820.1	Standard polar	33892256
Semagacestat,2TBDMS,isomer #2	CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3164.2	Semi standard non polar	33892256
Semagacestat,2TBDMS,isomer #2	CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3296.3	Standard non polar	33892256
Semagacestat,2TBDMS,isomer #2	CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3666.7	Standard polar	33892256
Semagacestat,2TBDMS,isomer #3	CC(C)C(O)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3164.3	Semi standard non polar	33892256
Semagacestat,2TBDMS,isomer #3	CC(C)C(O)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3349.3	Standard non polar	33892256
Semagacestat,2TBDMS,isomer #3	CC(C)C(O)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3790.6	Standard polar	33892256
Semagacestat,3TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.9	Semi standard non polar	33892256
Semagacestat,3TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3608.9	Standard non polar	33892256
Semagacestat,3TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C1C(=O)N(C)CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3531.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Semagacestat GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9533000000-35dea6eacdcad85f2364	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semagacestat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semagacestat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semagacestat GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semagacestat GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semagacestat GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semagacestat GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semagacestat GC-MS (TBDMS_1_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

28565751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Semagacestat

METLIN ID

Not Available

PubChem Compound

75632113

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 Semagacestat (HMDB0258218)

MOL for HMDB0258218 (Semagacestat)

3D MOL for HMDB0258218 (Semagacestat)

3D SDF for HMDB0258218 (Semagacestat)

3D-SDF for HMDB0258218 (Semagacestat)

PDB for HMDB0258218 (Semagacestat)

3D PDB for HMDB0258218 (Semagacestat)

SMILES for HMDB0258218 (Semagacestat)

INCHI for HMDB0258218 (Semagacestat)

Structure for HMDB0258218 (Semagacestat)

3D Structure for HMDB0258218 (Semagacestat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra