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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:53:47 UTC

Update Date

2021-09-14 15:25:43 UTC

HMDB ID

HMDB0060704

Secondary Accession Numbers

HMDB60704

Metabolite Identification

Common Name

1-Hydroxylorcaserin

Description

1-Hydroxylorcaserin is a metabolite of lorcaserin. Lorcaserin (APD-356, trade name Lorqess) is a weight-loss drug developed by Arena Pharmaceuticals. It has serotonergic properties and acts as an anorectic. On 22 December 2009 a New Drug Application (NDA) was submitted to the Food and Drug Administration (FDA) in the United States. On 16 September 2010, an FDA advisory panel voted to recommend against approval of the drug based on concerns over both safety and efficacy. (Wikipedia)

Structure

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

HMDB0060704
     RDKit          3D
1-Hydroxylorcaserin
 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.6774   -1.4476   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -0.8441    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.8113    1.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    0.3160    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    1.4374   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    2.3094    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.9334   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.6350   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.6405   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.4887   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.6709    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -3.1112    0.6659 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -1.6594    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -0.5418    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.9532   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -2.5387   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -1.3698   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -1.3634    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.6357    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -0.0406    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    1.2502   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    2.1303    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    3.3557    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    1.9180   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    2.7547   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.5722   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -0.4569   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -2.5909    0.6531 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
M  END

  Mrv0541 07041311532D          

 14 15  0  0  0  0            999 V2000
    3.9895    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060704

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CNCCC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClNO/c1-11(14)7-13-5-4-8-2-3-9(12)6-10(8)11/h2-3,6,13-14H,4-5,7H2,1H3

> <INCHI_KEY>
AHFHLPCZDZHXDN-UHFFFAOYSA-N

> <FORMULA>
C11H14ClNO

> <MOLECULAR_WEIGHT>
211.688

> <EXACT_MASS>
211.076391782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.184767488710015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.8257695546666668

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.877885417672701

> <JCHEM_PKA_STRONGEST_BASIC>
9.455860785625006

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
58.02110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chloro-1-methyl-2,3,4,5-tetrahydro-3-benzazepin-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060704
     RDKit          3D
1-Hydroxylorcaserin
 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.6774   -1.4476   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -0.8441    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.8113    1.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    0.3160    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    1.4374   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    2.3094    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.9334   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.6350   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.6405   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.4887   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.6709    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -3.1112    0.6659 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -1.6594    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -0.5418    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.9532   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -2.5387   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -1.3698   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -1.3634    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.6357    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -0.0406    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    1.2502   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    2.1303    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    3.3557    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    1.9180   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    2.7547   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.5722   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -0.4569   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -2.5909    0.6531 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       7.447   2.615   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.779   1.228   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.575   2.188   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.280   0.885   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.948  -0.502   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.280  -1.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.779  -2.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.575  -1.272   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.241  -2.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.907  -1.272   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.907   0.268   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       1.574   1.038   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       4.241   1.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.575   0.268   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   14                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    2    8                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0060704
HETATM    1  C1  UNL     1      -1.677  -1.448  -0.986  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.050  -0.844   0.238  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.157  -1.811   1.262  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.881   0.316   0.688  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.873   1.437  -0.177  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.780   2.309   0.215  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.407   1.933  -0.623  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.992   0.635  -0.282  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.378   0.641  -0.350  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.125  -0.489  -0.065  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.516  -1.671   0.301  1.00  0.00           C  
HETATM   12 CL1  UNL     1       3.456  -3.111   0.666  1.00  0.00          CL  
HETATM   13  C10 UNL     1       1.136  -1.659   0.365  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.375  -0.542   0.083  1.00  0.00           C  
HETATM   15  H1  UNL     1      -1.393  -0.953  -1.921  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.454  -2.539  -0.989  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.783  -1.370  -0.867  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.339  -1.363   2.143  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.546   0.636   1.694  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.923  -0.041   0.801  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.924   1.250  -1.178  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.529   2.130   1.290  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.029   3.356   0.026  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.096   1.918  -1.689  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.148   2.755  -0.533  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.854   1.572  -0.639  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.202  -0.457  -0.126  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.655  -2.591   0.653  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   14
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9    9   14
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   13
CONECT   13   14   14   28
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄ClNO

Average Molecular Weight

211.688

Monoisotopic Molecular Weight

211.076391782

IUPAC Name

8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol

Traditional Name

8-chloro-1-methyl-2,3,4,5-tetrahydro-3-benzazepin-1-ol

CAS Registry Number

Not Available

SMILES

CC1(O)CNCCC2=CC=C(Cl)C=C12

InChI Identifier

InChI=1S/C11H14ClNO/c1-11(14)7-13-5-4-8-2-3-9(12)6-10(8)11/h2-3,6,13-14H,4-5,7H2,1H3

InChI Key

AHFHLPCZDZHXDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Azepine
Aralkylamine
Aryl chloride
Aryl halide
Benzenoid
Tertiary alcohol
1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Azacycle
Amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
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 (HMDB: HMDB0060704)

Organ

Kidney (HMDB: HMDB0060704)
Liver (HMDB: HMDB0060704)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060704)

Cellular substructure

Cytoplasm (HMDB: HMDB0060704)

Source

Endogenous

Endogenous (HMDB: HMDB0060704)

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
Water Solubility	0.86 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.83	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	58.02 m³·mol⁻¹	ChemAxon
Polarizability	22.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	179.248	30932474
DeepCCS	[M+Na]+	154.859	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	139.9	32859911
AllCCS	[M+NH4]+	148.0	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	147.0	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxylorcaserin	CC1(O)CNCCC2=CC=C(Cl)C=C12	2707.6	Standard polar	33892256
1-Hydroxylorcaserin	CC1(O)CNCCC2=CC=C(Cl)C=C12	1722.1	Standard non polar	33892256
1-Hydroxylorcaserin	CC1(O)CNCCC2=CC=C(Cl)C=C12	1736.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxylorcaserin,1TMS,isomer #1	CC1(O[Si](C)(C)C)CNCCC2=CC=C(Cl)C=C21	1814.8	Semi standard non polar	33892256
1-Hydroxylorcaserin,1TMS,isomer #2	CC1(O)CN([Si](C)(C)C)CCC2=CC=C(Cl)C=C21	1893.7	Semi standard non polar	33892256
1-Hydroxylorcaserin,2TMS,isomer #1	CC1(O[Si](C)(C)C)CN([Si](C)(C)C)CCC2=CC=C(Cl)C=C21	1919.0	Semi standard non polar	33892256
1-Hydroxylorcaserin,2TMS,isomer #1	CC1(O[Si](C)(C)C)CN([Si](C)(C)C)CCC2=CC=C(Cl)C=C21	1921.2	Standard non polar	33892256
1-Hydroxylorcaserin,2TMS,isomer #1	CC1(O[Si](C)(C)C)CN([Si](C)(C)C)CCC2=CC=C(Cl)C=C21	2180.9	Standard polar	33892256
1-Hydroxylorcaserin,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CNCCC2=CC=C(Cl)C=C21	2061.7	Semi standard non polar	33892256
1-Hydroxylorcaserin,1TBDMS,isomer #2	CC1(O)CN([Si](C)(C)C(C)(C)C)CCC2=CC=C(Cl)C=C21	2102.7	Semi standard non polar	33892256
1-Hydroxylorcaserin,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)CCC2=CC=C(Cl)C=C21	2381.5	Semi standard non polar	33892256
1-Hydroxylorcaserin,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)CCC2=CC=C(Cl)C=C21	2404.2	Standard non polar	33892256
1-Hydroxylorcaserin,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)CCC2=CC=C(Cl)C=C21	2437.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxylorcaserin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mn-0900000000-91bc8b4290fa86812a56	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxylorcaserin GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-9380000000-da0c38548279a24103d5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxylorcaserin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 10V, Positive-QTOF	splash10-01ox-0960000000-4bb45c7a5fc13c528b2f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 20V, Positive-QTOF	splash10-0006-0910000000-acce6601b04a39041053	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 40V, Positive-QTOF	splash10-0a70-2900000000-135dcb14dc6411470906	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 10V, Negative-QTOF	splash10-03di-0290000000-a1ac45eace910bc81457	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 20V, Negative-QTOF	splash10-03dl-0890000000-946944b83b4b44cd9c84	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 40V, Negative-QTOF	splash10-0596-7900000000-a11476ed167dd2589261	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 10V, Positive-QTOF	splash10-03di-0490000000-d73b437a6ae2043f7236	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 20V, Positive-QTOF	splash10-0006-0900000000-7c0ef6398e157cda0f33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 40V, Positive-QTOF	splash10-0pb9-0900000000-95ab26bba5540500e395	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 10V, Negative-QTOF	splash10-03di-0190000000-7118172057564f684c12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 20V, Negative-QTOF	splash10-01q9-9270000000-c22b5e3964eac3089df9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxylorcaserin 40V, Negative-QTOF	splash10-001i-9200000000-025ab79ef545fab46499	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77570492

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

Not Available

Showing metabocard for 1-Hydroxylorcaserin (HMDB0060704)

MOL for HMDB0060704 (1-Hydroxylorcaserin)

3D MOL for HMDB0060704 (1-Hydroxylorcaserin)

3D SDF for HMDB0060704 (1-Hydroxylorcaserin)

3D-SDF for HMDB0060704 (1-Hydroxylorcaserin)

PDB for HMDB0060704 (1-Hydroxylorcaserin)

3D PDB for HMDB0060704 (1-Hydroxylorcaserin)

SMILES for HMDB0060704 (1-Hydroxylorcaserin)

INCHI for HMDB0060704 (1-Hydroxylorcaserin)

Structure for HMDB0060704 (1-Hydroxylorcaserin)

3D Structure for HMDB0060704 (1-Hydroxylorcaserin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra