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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:38:56 UTC

Update Date

2021-09-26 23:03:15 UTC

HMDB ID

HMDB0251312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroethidium

Description

Dihydroethidium belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review a significant number of articles have been published on Dihydroethidium. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroethidium is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroethidium 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

HMDB0251312
     RDKit          3D
Dihydroethidium
 45 48  0  0  0  0  0  0  0  0999 V2000
    0.7905   -3.1303   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -2.5269    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -1.1601   -0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.9246   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.9420    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -1.6814    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -2.7738    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -0.3984   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.6620   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.3773   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.4701   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.7712   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    3.8310   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    3.5568   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    4.6020   -1.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.2770   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.2117   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.1424   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.1790    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -0.1369   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.1543    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -0.2159    2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -0.2575    2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.2399    1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -4.2311   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -2.6856   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.9767   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -2.3790    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -3.0860    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.9594    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -3.5736   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -2.8266    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -0.1823   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.6235   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    2.9662   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    4.8235   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    5.2829   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    4.6813   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    2.0482   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -0.4042   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.0866   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -0.1202    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.2307    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.3077    3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -0.2718    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18  3  1  0
 24 19  1  0
 10  4  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

  Mrv1652309112110392D          

 24 27  0  0  0  0            999 V2000
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  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
M  END
> <DATABASE_ID>
HMDB0251312

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,21H,2,22-23H2,1H3

> <INCHI_KEY>
XYJODUBPWNZLML-UHFFFAOYSA-N

> <FORMULA>
C21H21N3

> <MOLECULAR_WEIGHT>
315.42

> <EXACT_MASS>
315.173547688

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35406608991933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-6-phenyl-5,6-dihydrophenanthridine-3,8-diamine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.962938572

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.835016039844975

> <JCHEM_POLAR_SURFACE_AREA>
55.28

> <JCHEM_REFRACTIVITY>
102.60960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251312
     RDKit          3D
Dihydroethidium
 45 48  0  0  0  0  0  0  0  0999 V2000
    0.7905   -3.1303   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -2.5269    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -1.1601   -0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.9246   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.9420    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -1.6814    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -2.7738    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -0.3984   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.6620   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.3773   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.4701   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.7712   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    3.8310   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    3.5568   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    4.6020   -1.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.2770   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.2117   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.1424   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.1790    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -0.1369   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.1543    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -0.2159    2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -0.2575    2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.2399    1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -4.2311   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -2.6856   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.9767   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -2.3790    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -3.0860    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.9594    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -3.5736   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -2.8266    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -0.1823   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.6235   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    2.9662   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    4.8235   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    5.2829   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    4.6813   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    2.0482   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -0.4042   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.0866   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -0.1202    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.2307    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.3077    3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -0.2718    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18  3  1  0
 24 19  1  0
 10  4  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  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       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.874  -1.897   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.034   0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.746   0.770   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    6   13   17                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    4   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0251312
HETATM    1  C1  UNL     1       0.790  -3.130  -1.084  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.266  -2.527   0.178  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.209  -1.160  -0.129  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.594  -0.925  -0.112  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.525  -1.942   0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.879  -1.681   0.085  1.00  0.00           C  
HETATM    7  N2  UNL     1      -4.770  -2.774   0.289  1.00  0.00           N  
HETATM    8  C6  UNL     1      -4.316  -0.398  -0.104  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.434   0.662  -0.303  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.093   0.377  -0.304  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.145   1.470  -0.525  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.596   2.771  -0.673  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.699   3.831  -0.846  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.651   3.557  -0.869  1.00  0.00           C  
HETATM   15  N3  UNL     1       1.594   4.602  -1.042  1.00  0.00           N  
HETATM   16  C13 UNL     1       1.114   2.277  -0.725  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.200   1.212  -0.551  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.737  -0.142  -0.440  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.927  -0.179   0.466  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.195  -0.137  -0.066  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.307  -0.154   0.717  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.190  -0.216   2.099  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.912  -0.258   2.614  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.785  -0.240   1.819  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.636  -4.231  -1.141  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.310  -2.686  -1.994  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.883  -2.977  -1.142  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.145  -2.379   0.901  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.448  -3.086   0.740  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.197  -2.959   0.217  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.702  -3.574  -0.385  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.468  -2.827   1.048  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.396  -0.182  -0.101  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.889   1.624  -0.442  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.651   2.966  -0.652  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.067   4.824  -0.958  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.800   5.283  -0.288  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.084   4.681  -1.944  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.151   2.048  -0.741  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.128  -0.404  -1.478  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.360  -0.087  -1.154  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.306  -0.120   0.279  1.00  0.00           H  
HETATM   43  H19 UNL     1       5.069  -0.231   2.736  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.765  -0.308   3.699  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.775  -0.272   2.226  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   18
CONECT    4    5    5   10
CONECT    5    6   30
CONECT    6    7    8    8
CONECT    7   31   32
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   16
CONECT   15   37   38
CONECT   16   17   17   39
CONECT   17   18
CONECT   18   19   40
CONECT   19   20   20   24
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   45
END

HMDB0251312
     RDKit          3D
Dihydroethidium
 45 48  0  0  0  0  0  0  0  0999 V2000
    0.7905   -3.1303   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -2.5269    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -1.1601   -0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.9246   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.9420    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -1.6814    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -2.7738    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -0.3984   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.6620   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.3773   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.4701   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.7712   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    3.8310   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    3.5568   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    4.6020   -1.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.2770   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.2117   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.1424   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.1790    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -0.1369   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.1543    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -0.2159    2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -0.2575    2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.2399    1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -4.2311   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -2.6856   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.9767   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -2.3790    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -3.0860    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.9594    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -3.5736   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -2.8266    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -0.1823   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.6235   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    2.9662   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    4.8235   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    5.2829   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    4.6813   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    2.0482   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -0.4042   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.0866   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -0.1202    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.2307    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.3077    3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -0.2718    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18  3  1  0
 24 19  1  0
 10  4  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁N₃

Average Molecular Weight

315.42

Monoisotopic Molecular Weight

315.173547688

IUPAC Name

5-ethyl-6-phenyl-5,6-dihydrophenanthridine-3,8-diamine

Traditional Name

5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine

CAS Registry Number

Not Available

SMILES

CCN1C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2

InChI Identifier

InChI=1S/C21H21N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,21H,2,22-23H2,1H3

InChI Key

XYJODUBPWNZLML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Benzoquinoline
Phenanthridine
Aminoquinoline
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Azacycle
Amine
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen 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	4.03	ALOGPS
logP	3.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	4.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.61 m³·mol⁻¹	ChemAxon
Polarizability	36.35 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.113	30932474
DeepCCS	[M-H]-	174.755	30932474
DeepCCS	[M-2H]-	208.724	30932474
DeepCCS	[M+Na]+	183.951	30932474
AllCCS	[M+H]+	178.4	32859911
AllCCS	[M+H-H2O]+	175.0	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	184.1	32859911
AllCCS	[M+Na-2H]-	183.4	32859911
AllCCS	[M+HCOO]-	182.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroethidium	CCN1C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2	4213.4	Standard polar	33892256
Dihydroethidium	CCN1C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2	3222.9	Standard non polar	33892256
Dihydroethidium	CCN1C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2	3192.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroethidium,1TMS,isomer #1	CCN1C2=CC(N)=CC=C2C2=CC=C(N[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3266.8	Semi standard non polar	33892256
Dihydroethidium,1TMS,isomer #1	CCN1C2=CC(N)=CC=C2C2=CC=C(N[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3091.4	Standard non polar	33892256
Dihydroethidium,1TMS,isomer #1	CCN1C2=CC(N)=CC=C2C2=CC=C(N[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3841.5	Standard polar	33892256
Dihydroethidium,1TMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3305.9	Semi standard non polar	33892256
Dihydroethidium,1TMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3094.8	Standard non polar	33892256
Dihydroethidium,1TMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3850.0	Standard polar	33892256
Dihydroethidium,2TMS,isomer #1	CCN1C2=CC(N[Si](C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3382.3	Semi standard non polar	33892256
Dihydroethidium,2TMS,isomer #1	CCN1C2=CC(N[Si](C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3195.6	Standard non polar	33892256
Dihydroethidium,2TMS,isomer #1	CCN1C2=CC(N[Si](C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3599.8	Standard polar	33892256
Dihydroethidium,2TMS,isomer #2	CCN1C2=CC(N)=CC=C2C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3159.4	Semi standard non polar	33892256
Dihydroethidium,2TMS,isomer #2	CCN1C2=CC(N)=CC=C2C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3149.8	Standard non polar	33892256
Dihydroethidium,2TMS,isomer #2	CCN1C2=CC(N)=CC=C2C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3721.3	Standard polar	33892256
Dihydroethidium,2TMS,isomer #3	CCN1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3195.7	Semi standard non polar	33892256
Dihydroethidium,2TMS,isomer #3	CCN1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3155.8	Standard non polar	33892256
Dihydroethidium,2TMS,isomer #3	CCN1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3725.7	Standard polar	33892256
Dihydroethidium,3TMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3286.2	Semi standard non polar	33892256
Dihydroethidium,3TMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3228.9	Standard non polar	33892256
Dihydroethidium,3TMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3517.3	Standard polar	33892256
Dihydroethidium,3TMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3278.1	Semi standard non polar	33892256
Dihydroethidium,3TMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3224.3	Standard non polar	33892256
Dihydroethidium,3TMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3521.5	Standard polar	33892256
Dihydroethidium,4TMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3199.2	Semi standard non polar	33892256
Dihydroethidium,4TMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3309.9	Standard non polar	33892256
Dihydroethidium,4TMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C1C1=CC=CC=C1	3405.3	Standard polar	33892256
Dihydroethidium,1TBDMS,isomer #1	CCN1C2=CC(N)=CC=C2C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3476.2	Semi standard non polar	33892256
Dihydroethidium,1TBDMS,isomer #1	CCN1C2=CC(N)=CC=C2C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3306.5	Standard non polar	33892256
Dihydroethidium,1TBDMS,isomer #1	CCN1C2=CC(N)=CC=C2C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3924.2	Standard polar	33892256
Dihydroethidium,1TBDMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3498.6	Semi standard non polar	33892256
Dihydroethidium,1TBDMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3300.3	Standard non polar	33892256
Dihydroethidium,1TBDMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3935.9	Standard polar	33892256
Dihydroethidium,2TBDMS,isomer #1	CCN1C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3739.8	Semi standard non polar	33892256
Dihydroethidium,2TBDMS,isomer #1	CCN1C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3629.8	Standard non polar	33892256
Dihydroethidium,2TBDMS,isomer #1	CCN1C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3802.3	Standard polar	33892256
Dihydroethidium,2TBDMS,isomer #2	CCN1C2=CC(N)=CC=C2C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3578.6	Semi standard non polar	33892256
Dihydroethidium,2TBDMS,isomer #2	CCN1C2=CC(N)=CC=C2C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3579.4	Standard non polar	33892256
Dihydroethidium,2TBDMS,isomer #2	CCN1C2=CC(N)=CC=C2C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3829.1	Standard polar	33892256
Dihydroethidium,2TBDMS,isomer #3	CCN1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3607.0	Semi standard non polar	33892256
Dihydroethidium,2TBDMS,isomer #3	CCN1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3579.8	Standard non polar	33892256
Dihydroethidium,2TBDMS,isomer #3	CCN1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N)C=C2C1C1=CC=CC=C1	3838.1	Standard polar	33892256
Dihydroethidium,3TBDMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3815.7	Semi standard non polar	33892256
Dihydroethidium,3TBDMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3878.4	Standard non polar	33892256
Dihydroethidium,3TBDMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3762.6	Standard polar	33892256
Dihydroethidium,3TBDMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3805.3	Semi standard non polar	33892256
Dihydroethidium,3TBDMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3875.9	Standard non polar	33892256
Dihydroethidium,3TBDMS,isomer #2	CCN1C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3765.5	Standard polar	33892256
Dihydroethidium,4TBDMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3962.6	Semi standard non polar	33892256
Dihydroethidium,4TBDMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	4123.1	Standard non polar	33892256
Dihydroethidium,4TBDMS,isomer #1	CCN1C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1C1=CC=CC=C1	3682.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroethidium GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0291000000-acd4abc76b7d38913703	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroethidium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroethidium 10V, Positive-QTOF	splash10-014i-0009000000-4b0b933379c24514c6e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroethidium 20V, Positive-QTOF	splash10-014i-0009000000-74cca1f6445eab86a01e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroethidium 40V, Positive-QTOF	splash10-0076-5490000000-361ea04d41d276211bf5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroethidium 10V, Negative-QTOF	splash10-03di-0009000000-3f14d7f8c583cec7157e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroethidium 20V, Negative-QTOF	splash10-03dr-0097000000-f3ee73e28b63f59db050	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroethidium 40V, Negative-QTOF	splash10-0a59-1190000000-7008db7d6ae16efe549f	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

114042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128682

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 Dihydroethidium (HMDB0251312)

MOL for HMDB0251312 (Dihydroethidium)

3D MOL for HMDB0251312 (Dihydroethidium)

3D SDF for HMDB0251312 (Dihydroethidium)

3D-SDF for HMDB0251312 (Dihydroethidium)

PDB for HMDB0251312 (Dihydroethidium)

3D PDB for HMDB0251312 (Dihydroethidium)

SMILES for HMDB0251312 (Dihydroethidium)

INCHI for HMDB0251312 (Dihydroethidium)

Structure for HMDB0251312 (Dihydroethidium)

3D Structure for HMDB0251312 (Dihydroethidium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra