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Showing metabocard for 9,10-Dihydroacridine (HMDB0247614)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:37:04 UTC
Update Date2021-09-26 22:57:23 UTC
HMDB IDHMDB0247614
Secondary Accession NumbersNone
Metabolite Identification
Common Name9,10-Dihydroacridine
Description9,10-Dihydroacridine, also known as acridan, belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review very few articles have been published on 9,10-Dihydroacridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9,10-dihydroacridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9,10-Dihydroacridine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247614 (9,10-Dihydroacridine)


  Mrv1533004241504432D          

 14 16  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 N   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247614 (9,10-Dihydroacridine)

HMDB0247614
     RDKit          3D
9,10-Dihydroacridine
 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.6354   -0.6038    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.7344   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    1.4013   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    0.7101   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.6264    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.2722    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -1.4042    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.5843    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -1.2369    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -0.5522    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7844   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    1.4247   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.7565   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    1.4093   -0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -1.0913    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    1.3040   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    2.4646   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -2.3241    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -2.2485   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.9037    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -2.2877    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -1.0723    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.3014   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    2.4862   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    2.4307   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  6  1  1  0
 13  8  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0247614 (9,10-Dihydroacridine)


  Mrv1533004241504432D          

 14 16  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 N   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247614

> <DATABASE_NAME>
hmdb

> <SMILES>
C1C2=CC=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8,14H,9H2

> <INCHI_KEY>
HJCUTNIGJHJGCF-UHFFFAOYSA-N

> <FORMULA>
C13H11N

> <MOLECULAR_WEIGHT>
181.238

> <EXACT_MASS>
181.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.676431810984816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10-dihydroacridine

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.531719802333333

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.261970049159387

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03328895564788592

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
58.22340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acridan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247614 (9,10-Dihydroacridine)

HMDB0247614
     RDKit          3D
9,10-Dihydroacridine
 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.6354   -0.6038    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.7344   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    1.4013   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    0.7101   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.6264    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.2722    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -1.4042    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.5843    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -1.2369    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -0.5522    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7844   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    1.4247   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.7565   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    1.4093   -0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -1.0913    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    1.3040   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    2.4646   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -2.3241    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -2.2485   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.9037    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -2.2877    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -1.0723    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.3014   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    2.4862   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    2.4307   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  6  1  1  0
 13  8  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0247614 (9,10-Dihydroacridine)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    1    9                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0247614 (9,10-Dihydroacridine)

COMPND    HMDB0247614
HETATM    1  C1  UNL     1      -3.635  -0.604   0.207  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.643   0.734  -0.118  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.453   1.401  -0.299  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.243   0.710  -0.150  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.219  -0.626   0.174  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.439  -1.272   0.350  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.027  -1.404   0.342  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.231  -0.584   0.124  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.457  -1.237   0.263  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.650  -0.552   0.078  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.620   0.784  -0.246  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.411   1.425  -0.382  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.207   0.757  -0.201  1.00  0.00           C  
HETATM   14  N1  UNL     1      -0.043   1.409  -0.339  1.00  0.00           N  
HETATM   15  H1  UNL     1      -4.586  -1.091   0.340  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.559   1.304  -0.241  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.406   2.465  -0.557  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.418  -2.324   0.604  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.058  -2.248  -0.392  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.035  -1.904   1.350  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.488  -2.288   0.517  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.588  -1.072   0.189  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.553   1.301  -0.386  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.363   2.486  -0.639  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.043   2.431  -0.587  1.00  0.00           H  
CONECT    1    2    2    6   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   14
CONECT    5    6    6    7
CONECT    6   18
CONECT    7    8   19   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14
CONECT   14   25
END
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SMILES for HMDB0247614 (9,10-Dihydroacridine)

C1C2=CC=CC=C2NC2=CC=CC=C12
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INCHI for HMDB0247614 (9,10-Dihydroacridine)

InChI=1S/C13H11N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8,14H,9H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
910-Dihydro-acridineHMDB
AcridanHMDB
Chemical FormulaC13H11N
Average Molecular Weight181.238
Monoisotopic Molecular Weight181.089149358
IUPAC Name9,10-dihydroacridine
Traditional Nameacridan
CAS Registry NumberNot Available
SMILES
C1C2=CC=CC=C2NC2=CC=CC=C12
InChI Identifier
InChI=1S/C13H11N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8,14H,9H2
InChI KeyHJCUTNIGJHJGCF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridines
Alternative Parents
Substituents
  • Acridine
  • Benzenoid
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP3.78ALOGPS
logP3.53ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.26ChemAxon
pKa (Strongest Basic)-0.033ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.22 m³·mol⁻¹ChemAxon
Polarizability20.68 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-169.77330932474
DeepCCS[M+Na]+145.31130932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+146.232859911
AllCCS[M+Na]+147.332859911
AllCCS[M-H]-140.532859911
AllCCS[M+Na-2H]-140.232859911
AllCCS[M+HCOO]-140.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.9838 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.78 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2250.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid544.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid182.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid337.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid693.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid818.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)245.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1432.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid477.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1437.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid417.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid468.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate524.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA340.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water48.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9,10-DihydroacridineC1C2=CC=CC=C2NC2=CC=CC=C122700.9Standard polar33892256
9,10-DihydroacridineC1C2=CC=CC=C2NC2=CC=CC=C121890.9Standard non polar33892256
9,10-DihydroacridineC1C2=CC=CC=C2NC2=CC=CC=C121861.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9,10-Dihydroacridine,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2CC2=CC=CC=C211803.2Semi standard non polar33892256
9,10-Dihydroacridine,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2CC2=CC=CC=C211836.1Standard non polar33892256
9,10-Dihydroacridine,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2CC2=CC=CC=C212232.5Standard polar33892256
9,10-Dihydroacridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2CC2=CC=CC=C212020.2Semi standard non polar33892256
9,10-Dihydroacridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2CC2=CC=CC=C212078.2Standard non polar33892256
9,10-Dihydroacridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2CC2=CC=CC=C212364.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9,10-Dihydroacridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0900000000-257b384056d26bf15b852021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9,10-Dihydroacridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9,10-Dihydroacridine 10V, Positive-QTOFsplash10-001i-0900000000-4e96707b3841c1f498ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9,10-Dihydroacridine 20V, Positive-QTOFsplash10-001i-0900000000-4e96707b3841c1f498ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9,10-Dihydroacridine 40V, Positive-QTOFsplash10-001i-0900000000-186b05458dd2c54aa8ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9,10-Dihydroacridine 10V, Negative-QTOFsplash10-001i-0900000000-54974cb9283f7df5a2032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9,10-Dihydroacridine 20V, Negative-QTOFsplash10-001i-0900000000-54974cb9283f7df5a2032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9,10-Dihydroacridine 40V, Negative-QTOFsplash10-003r-0900000000-870c3efce2ce17279aa12021-10-12Wishart 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 ID6839
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 ]