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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:11:31 UTC

Update Date

2021-09-26 23:04:49 UTC

HMDB ID

HMDB0252313

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Florbenazine

Description

Florbenazine belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review a small amount of articles have been published on Florbenazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Florbenazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Florbenazine 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

  Mrv1652309112112112D          

 26 28  0  0  0  0            999 V2000
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 F   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0252313
     RDKit          3D
Florbenazine
 58 60  0  0  0  0  0  0  0  0999 V2000
   -2.8875   -3.7842   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -2.6946   -0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -1.5138   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -1.3465   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.1811   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    0.8325    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.6803    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -0.4657    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -0.6629    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924   -0.2224    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8665    0.9126   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    2.1975   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    2.7148    1.0491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    2.0864    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    2.2108    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    1.2881   -0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.4403   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.1032   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    0.4947   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -0.5519   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    0.2208   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -1.3736    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.6387    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    0.2184    1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -0.8493    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.0665   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -4.0055   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -4.6968   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -3.5478   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -2.1952   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.5154    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362    0.0413    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402   -1.0863    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0921    0.5963   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115    1.1436    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7730    2.9734   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    2.2339   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    2.9237    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    2.2119    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.2484    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    2.1847    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.9000    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    2.0588   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -0.3726   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    1.1261    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.2668   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.1486   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.6875   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236   -0.4606   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    1.0083    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.8826    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -1.5700    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -2.4260    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.5772    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.3581    2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -0.6325    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -1.9246    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.5819   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 26 16  1  0
 26  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

  Mrv1652309112112112D          

 26 28  0  0  0  0            999 V2000
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 F   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252313

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCCCF)C=C2CCN3CC(CC(C)C)C(O)CC3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3

> <INCHI_KEY>
GNKGXQHHUUEYQV-UHFFFAOYSA-N

> <FORMULA>
C21H32FNO3

> <MOLECULAR_WEIGHT>
365.489

> <EXACT_MASS>
365.236622057

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96176825346179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.933444707333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.847956247642589

> <JCHEM_PKA_STRONGEST_BASIC>
8.178347598480807

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
101.8638

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252313
     RDKit          3D
Florbenazine
 58 60  0  0  0  0  0  0  0  0999 V2000
   -2.8875   -3.7842   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -2.6946   -0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -1.5138   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -1.3465   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.1811   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    0.8325    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.6803    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -0.4657    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -0.6629    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924   -0.2224    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8665    0.9126   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    2.1975   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    2.7148    1.0491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    2.0864    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    2.2108    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    1.2881   -0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.4403   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.1032   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    0.4947   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -0.5519   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    0.2208   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -1.3736    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.6387    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    0.2184    1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -0.8493    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.0665   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -4.0055   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -4.6968   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -3.5478   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -2.1952   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.5154    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362    0.0413    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402   -1.0863    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0921    0.5963   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115    1.1436    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7730    2.9734   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    2.2339   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    2.9237    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    2.2119    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.2484    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    2.1847    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.9000    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    2.0588   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -0.3726   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    1.1261    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.2668   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.1486   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.6875   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236   -0.4606   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    1.0083    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.8826    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -1.5700    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -2.4260    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.5772    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.3581    2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -0.6325    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -1.9246    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.5819   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 26 16  1  0
 26  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  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     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -9.336   2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0       2.667   4.620   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    5   19                                                  
CONECT   19   18                                                            
CONECT   20   13   21                                                       
CONECT   21   20                                                            
CONECT   22   12   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252313
HETATM    1  C1  UNL     1      -2.888  -3.784  -1.287  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.620  -2.695  -0.761  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.987  -1.514  -0.400  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.635  -1.346  -0.534  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.988  -0.181  -0.181  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.729   0.833   0.317  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.096   0.680   0.459  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.784  -0.466   0.119  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.090  -0.663   0.230  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.292  -0.222   0.549  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.867   0.913  -0.244  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.133   2.197  -0.233  1.00  0.00           C  
HETATM   13  F1  UNL     1      -6.010   2.715   1.049  1.00  0.00           F  
HETATM   14  C11 UNL     1      -1.100   2.086   0.707  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.336   2.211   0.440  1.00  0.00           C  
HETATM   16  N1  UNL     1       0.922   1.288  -0.462  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.333   1.440  -0.411  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.083   0.103  -0.477  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.520   0.495  -0.514  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.554  -0.552  -0.615  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.908   0.221  -0.670  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.666  -1.374   0.640  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.648  -0.639   0.748  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.870   0.218   1.852  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.133  -0.849   0.745  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.472  -0.066  -0.351  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.977  -4.005  -0.665  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.496  -4.697  -1.379  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.499  -3.548  -2.309  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.064  -2.195  -0.943  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.633   1.515   0.878  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.436   0.041   1.655  1.00  0.00           H  
HETATM   33  H7  UNL     1      -7.040  -1.086   0.361  1.00  0.00           H  
HETATM   34  H8  UNL     1      -7.092   0.596  -1.308  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.911   1.144   0.141  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.773   2.973  -0.763  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.178   2.234  -0.764  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.695   2.924   0.244  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.271   2.212   1.817  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.534   3.248   0.036  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.943   2.185   1.393  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.661   1.900   0.556  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.725   2.059  -1.224  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.741  -0.373  -1.419  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.675   1.126   0.426  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.623   1.267  -1.340  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.518  -1.149  -1.527  1.00  0.00           H  
HETATM   48  H22 UNL     1       7.013   0.688  -1.654  1.00  0.00           H  
HETATM   49  H23 UNL     1       7.724  -0.461  -0.394  1.00  0.00           H  
HETATM   50  H24 UNL     1       6.853   1.008   0.114  1.00  0.00           H  
HETATM   51  H25 UNL     1       5.299  -0.883   1.554  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.767  -1.570   0.885  1.00  0.00           H  
HETATM   53  H27 UNL     1       5.282  -2.426   0.517  1.00  0.00           H  
HETATM   54  H28 UNL     1       3.167  -1.577   0.844  1.00  0.00           H  
HETATM   55  H29 UNL     1       2.962  -0.358   2.634  1.00  0.00           H  
HETATM   56  H30 UNL     1       0.670  -0.633   1.705  1.00  0.00           H  
HETATM   57  H31 UNL     1       0.968  -1.925   0.527  1.00  0.00           H  
HETATM   58  H32 UNL     1       0.718  -0.582  -1.314  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   26
CONECT    6    7   14
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   26
CONECT   17   18   42   43
CONECT   18   19   23   44
CONECT   19   20   45   46
CONECT   20   21   22   47
CONECT   21   48   49   50
CONECT   22   51   52   53
CONECT   23   24   25   54
CONECT   24   55
CONECT   25   26   56   57
CONECT   26   58
END

HMDB0252313
     RDKit          3D
Florbenazine
 58 60  0  0  0  0  0  0  0  0999 V2000
   -2.8875   -3.7842   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -2.6946   -0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -1.5138   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -1.3465   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.1811   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    0.8325    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.6803    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -0.4657    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -0.6629    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924   -0.2224    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8665    0.9126   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    2.1975   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    2.7148    1.0491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    2.0864    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    2.2108    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    1.2881   -0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.4403   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.1032   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    0.4947   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -0.5519   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    0.2208   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -1.3736    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.6387    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    0.2184    1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -0.8493    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.0665   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -4.0055   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -4.6968   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -3.5478   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -2.1952   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.5154    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362    0.0413    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402   -1.0863    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0921    0.5963   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115    1.1436    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7730    2.9734   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    2.2339   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    2.9237    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    2.2119    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.2484    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    2.1847    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.9000    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    2.0588   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -0.3726   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    1.1261    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.2668   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.1486   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.6875   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236   -0.4606   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    1.0083    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.8826    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -1.5700    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -2.4260    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.5772    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.3581    2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -0.6325    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -1.9246    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.5819   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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  8  3  1  0
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  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
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 17 43  1  0
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 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
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 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂FNO₃

Average Molecular Weight

365.489

Monoisotopic Molecular Weight

365.236622057

IUPAC Name

9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

Traditional Name

9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

CAS Registry Number

Not Available

SMILES

COC1=C(OCCCF)C=C2CCN3CC(CC(C)C)C(O)CC3C2=C1

InChI Identifier

InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3

InChI Key

GNKGXQHHUUEYQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Piperidine
Benzenoid
Tertiary amine
Secondary alcohol
Tertiary aliphatic amine
Azacycle
Ether
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Alkyl halide
Alkyl fluoride
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 (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	3.2	ALOGPS
logP	2.93	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.85	ChemAxon
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.86 m³·mol⁻¹	ChemAxon
Polarizability	41.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.508	30932474
DeepCCS	[M-H]-	185.15	30932474
DeepCCS	[M-2H]-	218.866	30932474
DeepCCS	[M+Na]+	194.218	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.2	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Florbenazine	COC1=C(OCCCF)C=C2CCN3CC(CC(C)C)C(O)CC3C2=C1	3706.2	Standard polar	33892256
Florbenazine	COC1=C(OCCCF)C=C2CCN3CC(CC(C)C)C(O)CC3C2=C1	2653.7	Standard non polar	33892256
Florbenazine	COC1=C(OCCCF)C=C2CCN3CC(CC(C)C)C(O)CC3C2=C1	2816.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Florbenazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v4i-4159000000-b264d966e4a4fa96fb8c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florbenazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florbenazine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florbenazine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Florbenazine 10V, Positive-QTOF	splash10-014i-0009000000-aceb6a5a8244258707b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florbenazine 20V, Positive-QTOF	splash10-014i-0019000000-cd3e429d6726fbd38498	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florbenazine 40V, Positive-QTOF	splash10-0fdx-2392000000-04d16e2916659a2e36e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florbenazine 10V, Negative-QTOF	splash10-03di-0009000000-42638cbef6b2a38caa7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florbenazine 20V, Negative-QTOF	splash10-02tc-6039000000-adbec1a33e5a5b178b2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florbenazine 40V, Negative-QTOF	splash10-0f79-0194000000-4b03a20bcc654502c901	2021-10-12	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

13082974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15940293

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 Florbenazine (HMDB0252313)

MOL for HMDB0252313 (Florbenazine)

3D MOL for HMDB0252313 (Florbenazine)

3D SDF for HMDB0252313 (Florbenazine)

3D-SDF for HMDB0252313 (Florbenazine)

PDB for HMDB0252313 (Florbenazine)

3D PDB for HMDB0252313 (Florbenazine)

SMILES for HMDB0252313 (Florbenazine)

INCHI for HMDB0252313 (Florbenazine)

Structure for HMDB0252313 (Florbenazine)

3D Structure for HMDB0252313 (Florbenazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra