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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:16:09 UTC

Update Date

2021-09-26 22:56:51 UTC

HMDB ID

HMDB0247261

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Hydroxyfluphenazine

Description

7-Hydroxyfluphenazine, also known as 7-OHFLU, belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Based on a literature review a significant number of articles have been published on 7-Hydroxyfluphenazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-hydroxyfluphenazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Hydroxyfluphenazine 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


  Mrv1652309112102162D          

 31 34  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    3.5724   -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
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0247261
     RDKit          3D
7-Hydroxyfluphenazine
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.2262   -0.2445   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043   -0.3747   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.2049    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    0.1257    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.6822    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.7648    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -0.2270   -0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.0701   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.1283   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    0.0226   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -0.0844   -0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.4034    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -2.4914   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.8027   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -4.0921    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -5.3834    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -3.0196    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -1.7085    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -0.3942    1.5859 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.1075    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    2.2622    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    3.4873    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    3.5172   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    4.8190   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    4.8313   -1.9303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    5.0586   -0.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    5.8452   -0.0245 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    2.3248   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    1.0962    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.4213   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.2389   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    0.5657    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494   -1.4940   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    0.0428   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -0.4360    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    1.2431    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.0699    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.7085    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.6631    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.8168    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.9282   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.8083   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -0.9791    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.7598    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -0.6902   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    0.9800   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -2.2995   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -4.5973   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -5.9316    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -3.1792    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    2.2520    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    4.3689    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    2.4742   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -1.9526   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.1097    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -1.6111   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -1.8494    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 28 29  2  0
  7 30  1  0
 30 31  1  0
 31  4  1  0
 29 11  1  0
 18 12  1  0
 29 20  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 21 51  1  0
 22 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
M  END


  Mrv1652309112102162D          

 31 34  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    3.5724   -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
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247261

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=C(O)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3O2S/c23-22(24,25)16-2-5-20-19(14-16)28(18-4-3-17(30)15-21(18)31-20)7-1-6-26-8-10-27(11-9-26)12-13-29/h2-5,14-15,29-30H,1,6-13H2

> <INCHI_KEY>
XVCSDQAFEIGVBC-UHFFFAOYSA-N

> <FORMULA>
C22H26F3N3O2S

> <MOLECULAR_WEIGHT>
453.52

> <EXACT_MASS>
453.169782752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.113915223665686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-8-(trifluoromethyl)-10H-phenothiazin-3-ol

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.6622562929999996

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.593099245968936

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.112173056010333

> <JCHEM_PKA_STRONGEST_BASIC>
7.8071737301395805

> <JCHEM_POLAR_SURFACE_AREA>
50.18000000000001

> <JCHEM_REFRACTIVITY>
119.2485

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-8-(trifluoromethyl)phenothiazin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247261
     RDKit          3D
7-Hydroxyfluphenazine
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.2262   -0.2445   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043   -0.3747   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.2049    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    0.1257    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.6822    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.7648    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -0.2270   -0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.0701   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.1283   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    0.0226   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -0.0844   -0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.4034    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -2.4914   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.8027   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -4.0921    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -5.3834    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -3.0196    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -1.7085    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -0.3942    1.5859 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.1075    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    2.2622    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    3.4873    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    3.5172   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    4.8190   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    4.8313   -1.9303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    5.0586   -0.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    5.8452   -0.0245 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    2.3248   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    1.0962    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.4213   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.2389   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    0.5657    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494   -1.4940   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    0.0428   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -0.4360    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    1.2431    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.0699    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.7085    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.6631    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.8168    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.9282   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.8083   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -0.9791    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.7598    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -0.6902   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    0.9800   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -2.2995   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -4.5973   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -5.9316    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -3.1792    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    2.2520    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    4.3689    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    2.4742   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -1.9526   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.1097    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -1.6111   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -1.8494    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 28 29  2  0
  7 30  1  0
 30 31  1  0
 31  4  1  0
 29 11  1  0
 18 12  1  0
 29 20  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 21 51  1  0
 22 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  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       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      -2.667  -1.540   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      -2.104   0.564   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      -0.564  -2.104   0.000  0.00  0.00           F+0
HETATM   29  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   10   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    3   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0247261
HETATM    1  O1  UNL     1       8.226  -0.244  -0.222  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.904  -0.375  -0.661  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.996   0.205   0.399  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.604   0.126   0.027  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.790   0.682   1.061  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.366   0.765   0.574  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.008  -0.227  -0.349  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.883  -0.070  -1.166  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.364  -0.128  -0.354  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.626   0.023  -1.165  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.805  -0.084  -0.326  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.170  -1.403   0.091  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.444  -2.491  -0.379  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.747  -3.803  -0.033  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.796  -4.092   0.803  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.133  -5.383   1.174  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.515  -3.020   1.269  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.215  -1.709   0.927  1.00  0.00           C  
HETATM   19  S1  UNL     1      -5.231  -0.394   1.586  1.00  0.00           S  
HETATM   20  C14 UNL     1      -4.593   1.107   0.914  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.229   2.262   1.269  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.809   3.487   0.810  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.723   3.517  -0.024  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.243   4.819  -0.548  1.00  0.00           C  
HETATM   25  F1  UNL     1      -3.356   4.831  -1.930  1.00  0.00           F  
HETATM   26  F2  UNL     1      -1.917   5.059  -0.205  1.00  0.00           F  
HETATM   27  F3  UNL     1      -3.997   5.845  -0.024  1.00  0.00           F  
HETATM   28  C19 UNL     1      -3.083   2.325  -0.377  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.503   1.096   0.082  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.744  -1.421  -0.370  1.00  0.00           C  
HETATM   31  C22 UNL     1       4.234  -1.239  -0.209  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.342   0.566   0.327  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.749  -1.494  -0.704  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.742   0.043  -1.661  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.140  -0.436   1.303  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.298   1.243   0.651  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.815   0.070   1.991  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.118   1.708   1.355  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.705   0.663   1.482  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.185   1.817   0.213  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.975   0.928  -1.686  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.923  -0.808  -1.989  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.446  -0.979   0.322  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.268   0.760   0.364  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.659  -0.690  -2.048  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.534   0.980  -1.703  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.619  -2.300  -1.051  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.130  -4.597  -0.443  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.796  -5.932   0.622  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.363  -3.179   1.939  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.102   2.252   1.938  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.351   4.369   1.124  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.241   2.474  -1.027  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.585  -1.953  -1.332  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.329  -2.110   0.425  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.787  -1.611  -1.097  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.560  -1.849   0.651  1.00  0.00           H  
CONECT    1    2   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   31
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   30
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   29
CONECT   12   13   13   18
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   16   17
CONECT   16   49
CONECT   17   18   18   50
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   29
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   28
CONECT   24   25   26   27
CONECT   28   29   29   53
CONECT   30   31   54   55
CONECT   31   56   57
END

HMDB0247261
     RDKit          3D
7-Hydroxyfluphenazine
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.2262   -0.2445   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043   -0.3747   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.2049    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    0.1257    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.6822    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.7648    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -0.2270   -0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.0701   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.1283   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    0.0226   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -0.0844   -0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.4034    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -2.4914   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.8027   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -4.0921    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -5.3834    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -3.0196    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -1.7085    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -0.3942    1.5859 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.1075    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    2.2622    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    3.4873    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    3.5172   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    4.8190   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    4.8313   -1.9303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    5.0586   -0.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    5.8452   -0.0245 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    2.3248   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    1.0962    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.4213   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.2389   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    0.5657    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494   -1.4940   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    0.0428   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -0.4360    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    1.2431    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.0699    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.7085    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.6631    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.8168    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.9282   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.8083   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -0.9791    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.7598    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -0.6902   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    0.9800   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -2.2995   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -4.5973   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -5.9316    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -3.1792    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    2.2520    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    4.3689    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    2.4742   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -1.9526   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.1097    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -1.6111   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -1.8494    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 28 29  2  0
  7 30  1  0
 30 31  1  0
 31  4  1  0
 29 11  1  0
 18 12  1  0
 29 20  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 21 51  1  0
 22 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-OHFLU	HMDB

Chemical Formula

C₂₂H₂₆F₃N₃O₂S

Average Molecular Weight

453.52

Monoisotopic Molecular Weight

453.169782752

IUPAC Name

10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-8-(trifluoromethyl)-10H-phenothiazin-3-ol

Traditional Name

10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-8-(trifluoromethyl)phenothiazin-3-ol

CAS Registry Number

Not Available

SMILES

OCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=C(O)C=C3)CC1

InChI Identifier

InChI=1S/C22H26F3N3O2S/c23-22(24,25)16-2-5-20-19(14-16)28(18-4-3-17(30)15-21(18)31-20)7-1-6-26-8-10-27(11-9-26)12-13-29/h2-5,14-15,29-30H,1,6-13H2

InChI Key

XVCSDQAFEIGVBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
N-alkylpiperazine
Para-thiazine
Piperazine
1,4-diazinane
Benzenoid
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Thioether
Azacycle
Alkanolamine
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Amine
Alkyl halide
Alkyl fluoride
Organopnictogen compound
Alcohol
Organic oxygen compound
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	3.48	ALOGPS
logP	3.66	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	7.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.18 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.25 m³·mol⁻¹	ChemAxon
Polarizability	46.11 Å³	ChemAxon
Number of Rings	4	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]+	205.276	30932474
DeepCCS	[M-H]-	202.918	30932474
DeepCCS	[M-2H]-	236.879	30932474
DeepCCS	[M+Na]+	212.107	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.9	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	192.8	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.4465 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	868.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	420.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	469.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	555.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	852.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	286.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	941.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	320.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	419.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	144.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxyfluphenazine	OCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=C(O)C=C3)CC1	4230.5	Standard polar	33892256
7-Hydroxyfluphenazine	OCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=C(O)C=C3)CC1	3131.9	Standard non polar	33892256
7-Hydroxyfluphenazine	OCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=C(O)C=C3)CC1	3327.0	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 - 7-Hydroxyfluphenazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-6654900000-8bd2cb5e5596864111d6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyfluphenazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyfluphenazine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyfluphenazine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyfluphenazine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyfluphenazine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyfluphenazine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxyfluphenazine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 7-Hydroxyfluphenazine 10V, Positive-QTOF	splash10-0udi-0000900000-e05432a9521be7a955ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyfluphenazine 20V, Positive-QTOF	splash10-0udi-0302900000-b8a288baf40b3c612122	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyfluphenazine 40V, Positive-QTOF	splash10-08g0-3902000000-927e325ed8fcbf8a337e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyfluphenazine 10V, Negative-QTOF	splash10-0udi-0000900000-42f16f242f55f728b95c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyfluphenazine 20V, Negative-QTOF	splash10-0fk9-0000900000-f5c26f5b90d22f7c04e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxyfluphenazine 40V, Negative-QTOF	splash10-0gx0-0059400000-57fc1d0370cc28bab372	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

148229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169490

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 7-Hydroxyfluphenazine (HMDB0247261)

MOL for HMDB0247261 (7-Hydroxyfluphenazine)

3D MOL for HMDB0247261 (7-Hydroxyfluphenazine)

3D SDF for HMDB0247261 (7-Hydroxyfluphenazine)

3D-SDF for HMDB0247261 (7-Hydroxyfluphenazine)

PDB for HMDB0247261 (7-Hydroxyfluphenazine)

3D PDB for HMDB0247261 (7-Hydroxyfluphenazine)

SMILES for HMDB0247261 (7-Hydroxyfluphenazine)

INCHI for HMDB0247261 (7-Hydroxyfluphenazine)

Structure for HMDB0247261 (7-Hydroxyfluphenazine)

3D Structure for HMDB0247261 (7-Hydroxyfluphenazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra