Hmdb loader

Showing metabocard for Pentoxyresorufin (HMDB0256292)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:38:52 UTC
Update Date2021-09-26 23:11:50 UTC
HMDB IDHMDB0256292
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentoxyresorufin
Description7-(pentyloxy)-3H-phenoxazin-3-one belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Based on a literature review very few articles have been published on 7-(pentyloxy)-3H-phenoxazin-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentoxyresorufin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentoxyresorufin 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256292 (Pentoxyresorufin)


  Mrv1652309112118392D          

 21 23  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256292 (Pentoxyresorufin)

HMDB0256292
     RDKit          3D
Pentoxyresorufin
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.6851    0.9444   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    0.6105    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -0.8449   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -1.2515    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.4488   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -0.9201    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -0.3967    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.6524   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    1.1786   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.6709   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    1.2036   -0.7200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    0.6420   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    1.0951   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1171    0.5197    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9582   -0.5291    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -1.0555    1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -1.0209    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -0.4680    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.9296    1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -0.3778    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.8913    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    0.6507   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    0.4192    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755    2.0327   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    1.3087   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    0.7596    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -1.0566   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -1.4662    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -2.3187    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -1.1418    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.6408    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -0.5173   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.0492   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.0050   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401    1.9220   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1113    0.8870    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516   -1.8460    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7114    1.3954 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 20 10  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 21 38  1  0
M  END
Download

3D SDF for HMDB0256292 (Pentoxyresorufin)


  Mrv1652309112118392D          

 21 23  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256292

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO3/c1-2-3-4-9-20-13-6-8-15-17(11-13)21-16-10-12(19)5-7-14(16)18-15/h5-8,10-11H,2-4,9H2,1H3

> <INCHI_KEY>
ZPSOKQFFOYYPKC-UHFFFAOYSA-N

> <FORMULA>
C17H17NO3

> <MOLECULAR_WEIGHT>
283.327

> <EXACT_MASS>
283.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.619835559167146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(pentyloxy)-3H-phenoxazin-3-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.688551134

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2292058312242703

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
84.88149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(pentyloxy)phenoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256292 (Pentoxyresorufin)

HMDB0256292
     RDKit          3D
Pentoxyresorufin
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.6851    0.9444   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    0.6105    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -0.8449   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -1.2515    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.4488   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -0.9201    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -0.3967    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.6524   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    1.1786   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.6709   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    1.2036   -0.7200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    0.6420   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    1.0951   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1171    0.5197    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9582   -0.5291    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -1.0555    1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -1.0209    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -0.4680    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.9296    1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -0.3778    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.8913    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    0.6507   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    0.4192    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755    2.0327   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    1.3087   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    0.7596    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -1.0566   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -1.4662    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -2.3187    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -1.1418    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.6408    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -0.5173   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.0492   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.0050   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401    1.9220   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1113    0.8870    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516   -1.8460    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7114    1.3954 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 20 10  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 21 38  1  0
M  END
Download

PDB for HMDB0256292 (Pentoxyresorufin)

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       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      20.005  -6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.340 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20    9                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END
Download

3D PDB for HMDB0256292 (Pentoxyresorufin)

COMPND    HMDB0256292
HETATM    1  C1  UNL     1       6.685   0.944  -0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.326   0.611   0.132  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.998  -0.845  -0.199  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.666  -1.251   0.341  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.516  -0.449  -0.185  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.338  -0.920   0.388  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.078  -0.397   0.117  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.095   0.652  -0.760  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.335   1.179  -1.036  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.477   0.671  -0.436  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.700   1.204  -0.720  1.00  0.00           N  
HETATM   12  C10 UNL     1      -4.745   0.642  -0.088  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.045   1.095  -0.293  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.117   0.520   0.355  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.958  -0.529   1.234  1.00  0.00           C  
HETATM   16  O2  UNL     1      -7.955  -1.055   1.829  1.00  0.00           O  
HETATM   17  C14 UNL     1      -5.695  -1.021   1.477  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.574  -0.468   0.842  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.373  -0.930   1.068  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.341  -0.378   0.446  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.062  -0.891   0.705  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.754   0.651  -1.530  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.499   0.419   0.108  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.876   2.033  -0.338  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.581   1.309  -0.283  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.401   0.760   1.222  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.098  -1.057  -1.263  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.766  -1.466   0.325  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.520  -2.319   0.130  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.680  -1.142   1.444  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.684   0.641   0.050  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.428  -0.517  -1.292  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.800   1.049  -1.229  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.459   2.005  -1.729  1.00  0.00           H  
HETATM   35  H14 UNL     1      -6.140   1.922  -0.990  1.00  0.00           H  
HETATM   36  H15 UNL     1      -8.111   0.887   0.181  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.552  -1.846   2.166  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.957  -1.711   1.395  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7
CONECT    7    8    8   21
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   20
CONECT   11   12   12
CONECT   12   13   18
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   17
CONECT   17   18   18   37
CONECT   18   19
CONECT   19   20
CONECT   20   21   21
CONECT   21   38
END
Download

SMILES for HMDB0256292 (Pentoxyresorufin)

CCCCCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2
Download

INCHI for HMDB0256292 (Pentoxyresorufin)

InChI=1S/C17H17NO3/c1-2-3-4-9-20-13-6-8-15-17(11-13)21-16-10-12(19)5-7-14(16)18-15/h5-8,10-11H,2-4,9H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
7-PentoxyphenoxazoneMeSH
Chemical FormulaC17H17NO3
Average Molecular Weight283.327
Monoisotopic Molecular Weight283.120843411
IUPAC Name7-(pentyloxy)-3H-phenoxazin-3-one
Traditional Name7-(pentyloxy)phenoxazin-3-one
CAS Registry NumberNot Available
SMILES
CCCCCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2
InChI Identifier
InChI=1S/C17H17NO3/c1-2-3-4-9-20-13-6-8-15-17(11-13)21-16-10-12(19)5-7-14(16)18-15/h5-8,10-11H,2-4,9H2,1H3
InChI KeyZPSOKQFFOYYPKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassPhenoxazines
Direct ParentPhenoxazines
Alternative Parents
Substituents
  • Phenoxazine
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Cyclic ketone
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.83ALOGPS
logP3.69ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-0.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity84.88 m³·mol⁻¹ChemAxon
Polarizability31.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+173.5430932474
DeepCCS[M-H]-171.18230932474
DeepCCS[M-2H]-204.06830932474
DeepCCS[M+Na]+179.63430932474
AllCCS[M+H]+166.432859911
AllCCS[M+H-H2O]+163.132859911
AllCCS[M+NH4]+169.532859911
AllCCS[M+Na]+170.432859911
AllCCS[M-H]-171.032859911
AllCCS[M+Na-2H]-170.732859911
AllCCS[M+HCOO]-170.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentoxyresorufinCCCCCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O23373.1Standard polar33892256
PentoxyresorufinCCCCCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O22577.3Standard non polar33892256
PentoxyresorufinCCCCCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O22689.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentoxyresorufin GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i3-8390000000-5e11615b94de10ebb2432021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentoxyresorufin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID96855
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]

Enzymes

Enzyme Details
1. Cytochrome P450 2F1
General function:
Secondary metabolites biosynthesis, transport and catabolism
Specific function:
May be involved in the metabolism of various pneumotoxicants including naphthalene. Is able to dealkylate ethoxycoumarin, propoxycoumarin, and pentoxyresorufin but possesses no activity toward ethoxyresorufin and only trace dearylation activity toward benzyloxyresorufin. Bioactivates 3-methylindole (3MI) by dehydrogenation to the putative electrophile 3-methylene-indolenine.
Gene Name:
CYP2F1
Uniprot ID:
P24903
Molecular weight:
55500.64