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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:54:59 UTC

Update Date

2021-09-26 23:17:46 UTC

HMDB ID

HMDB0259926

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one

Description

10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one, also known as xe 991, anthracenone or XE991 CPD, belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review very few articles have been published on 10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 10,10-bis(pyridin-4-ylmethyl)anthracen-9-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one 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


  Mrv1652309122100552D          

 29 33  0  0  0  0            999 V2000
    4.1018   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -1.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    2.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    2.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    3.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    3.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    2.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0259926
     RDKit          3D
10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one
 49 53  0  0  0  0  0  0  0  0999 V2000
   -2.6341   -2.1874   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.3743   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -1.2075    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.9015    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -1.7431    3.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -0.8577    3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.1675    2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.3083    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.4702   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    0.0454   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -1.3574   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -2.2824    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -3.6359    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -4.0792   -1.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -3.2246   -2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.8666   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    1.9363    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    2.6022    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.7279    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    3.3778    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    3.8911    1.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    3.7907    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    3.1496   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.2327   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.9530   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    0.8087   -3.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.0724   -3.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -0.7993   -2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.6378   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -2.5883    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -2.2935    4.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.7487    4.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    0.5117    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    0.7380   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.3697    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -2.0451    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -4.3584    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -3.6326   -3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.2627   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    2.0290    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    2.5010   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    2.3589    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    3.4825    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    4.2032   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    3.1045   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    1.6514   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    1.3728   -4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.2004   -4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -1.4758   -2.6318 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  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
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
  8  3  1  0
 16 11  1  0
 23 18  1  0
 29 24  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END


  Mrv1652309122100552D          

 29 33  0  0  0  0            999 V2000
    4.1018   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -1.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    2.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    2.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    3.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    3.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    2.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259926

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC=C2C(CC2=CC=NC=C2)(CC2=CC=NC=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2

> <INCHI_KEY>
KHJFBUUFMUBONL-UHFFFAOYSA-N

> <FORMULA>
C26H20N2O

> <MOLECULAR_WEIGHT>
376.459

> <EXACT_MASS>
376.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2615934293204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,10-bis[(pyridin-4-yl)methyl]-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.859613702

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.774663790732825

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
124.90899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,10-bis(pyridin-4-ylmethyl)anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259926
     RDKit          3D
10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one
 49 53  0  0  0  0  0  0  0  0999 V2000
   -2.6341   -2.1874   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.3743   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -1.2075    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.9015    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -1.7431    3.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -0.8577    3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.1675    2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.3083    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.4702   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    0.0454   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -1.3574   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -2.2824    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -3.6359    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -4.0792   -1.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -3.2246   -2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.8666   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    1.9363    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    2.6022    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.7279    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    3.3778    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    3.8911    1.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    3.7907    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    3.1496   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.2327   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.9530   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    0.8087   -3.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.0724   -3.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -0.7993   -2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.6378   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -2.5883    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -2.2935    4.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.7487    4.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    0.5117    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    0.7380   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.3697    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -2.0451    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -4.3584    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -3.6326   -3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.2627   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    2.0290    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    2.5010   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    2.3589    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    3.4825    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    4.2032   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    3.1045   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    1.6514   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    1.3728   -4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.2004   -4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -1.4758   -2.6318 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  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
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
  8  3  1  0
 16 11  1  0
 23 18  1  0
 29 24  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       7.657  -0.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.657   0.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.323   1.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.989   0.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.989  -0.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.323  -1.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.656  -1.670   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.656  -3.210   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.322  -0.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.988  -1.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.345  -0.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.345   0.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.988   1.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.322   0.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.656   1.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.388   2.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.941   3.454   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.761   2.464   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.686   2.991   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.953   4.507   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.227   5.497   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.674   4.970   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.763   2.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.391   3.974   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.911   4.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.538   5.893   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.646   6.963   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.126   6.538   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.499   5.044   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14    4   16   23                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0259926
HETATM    1  O1  UNL     1      -2.634  -2.187  -0.176  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.670  -1.374  -0.149  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.968  -1.208   1.132  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.339  -1.901   2.248  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.676  -1.743   3.451  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.381  -0.858   3.496  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.738  -0.168   2.357  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.091  -0.308   1.142  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.558   0.470  -0.003  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.989   0.045  -0.323  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.162  -1.357  -0.661  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.451  -2.282   0.320  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.625  -3.636   0.037  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.515  -4.079  -1.217  1.00  0.00           N  
HETATM   15  C13 UNL     1       2.236  -3.225  -2.216  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.060  -1.867  -1.939  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.637   1.936   0.327  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.580   2.602   0.730  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.943   2.728   2.051  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.138   3.378   2.408  1.00  0.00           C  
HETATM   21  N2  UNL     1      -2.952   3.891   1.477  1.00  0.00           N  
HETATM   22  C19 UNL     1      -2.635   3.791   0.185  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.456   3.150  -0.177  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.221   0.233  -1.247  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.168   0.953  -2.370  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.489   0.809  -3.578  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.544  -0.072  -3.635  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.937  -0.799  -2.502  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.272  -0.638  -1.325  1.00  0.00           C  
HETATM   30  H1  UNL     1      -2.185  -2.588   2.147  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.972  -2.293   4.332  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.887  -0.749   4.448  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.594   0.512   2.498  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.327   0.738  -1.149  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.611   0.370   0.553  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.576  -2.045   1.370  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.852  -4.358   0.821  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.157  -3.633  -3.212  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.849  -1.263  -2.804  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.376   2.029   1.177  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.136   2.501  -0.500  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.345   2.359   2.843  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.435   3.483   3.440  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.286   4.203  -0.589  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.251   3.105  -1.209  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.988   1.651  -2.357  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.187   1.373  -4.464  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.066  -0.200  -4.557  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.781  -1.476  -2.632  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   29
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   17   24
CONECT   10   11   34   35
CONECT   11   12   12   16
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15
CONECT   15   16   16   38
CONECT   16   39
CONECT   17   18   40   41
CONECT   18   19   19   23
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22
CONECT   22   23   23   44
CONECT   23   45
CONECT   24   25   25   29
CONECT   25   26   46
CONECT   26   27   27   47
CONECT   27   28   48
CONECT   28   29   29   49
END

HMDB0259926
     RDKit          3D
10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one
 49 53  0  0  0  0  0  0  0  0999 V2000
   -2.6341   -2.1874   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.3743   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -1.2075    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.9015    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -1.7431    3.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -0.8577    3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.1675    2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.3083    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.4702   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    0.0454   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -1.3574   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -2.2824    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -3.6359    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -4.0792   -1.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -3.2246   -2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.8666   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    1.9363    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    2.6022    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.7279    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    3.3778    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    3.8911    1.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    3.7907    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    3.1496   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.2327   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.9530   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    0.8087   -3.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.0724   -3.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -0.7993   -2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.6378   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -2.5883    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -2.2935    4.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.7487    4.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    0.5117    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    0.7380   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.3697    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -2.0451    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -4.3584    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -3.6326   -3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.2627   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    2.0290    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    2.5010   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    2.3589    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    3.4825    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    4.2032   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    3.1045   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    1.6514   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    1.3728   -4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.2004   -4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -1.4758   -2.6318 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  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
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
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 29  2  1  0
  8  3  1  0
 16 11  1  0
 23 18  1  0
 29 24  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
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 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone	HMDB
XE 991, anthracenone	HMDB
XE991 CPD	HMDB

Chemical Formula

C₂₆H₂₀N₂O

Average Molecular Weight

376.459

Monoisotopic Molecular Weight

376.157563272

IUPAC Name

10,10-bis[(pyridin-4-yl)methyl]-9,10-dihydroanthracen-9-one

Traditional Name

10,10-bis(pyridin-4-ylmethyl)anthracen-9-one

CAS Registry Number

Not Available

SMILES

O=C1C2=CC=CC=C2C(CC2=CC=NC=C2)(CC2=CC=NC=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2

InChI Key

KHJFBUUFMUBONL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Aryl ketone
Pyridine
Heteroaromatic compound
Ketone
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthracenes (CHEBI:35046 )

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	4.48	ALOGPS
logP	4.86	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	5.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.85 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.91 m³·mol⁻¹	ChemAxon
Polarizability	39.26 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	192.709	32859911
AllCCS	[M+H-H2O]+	189.86	32859911
AllCCS	[M+Na]+	196.094	32859911
AllCCS	[M+NH4]+	195.34	32859911
AllCCS	[M-H]-	194.633	32859911
AllCCS	[M+Na-2H]-	193.679	32859911
AllCCS	[M+HCOO]-	192.786	32859911
DeepCCS	[M-2H]-	216.558	30932474
DeepCCS	[M+Na]+	191.786	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one	O=C1C2=CC=CC=C2C(CC2=CC=NC=C2)(CC2=CC=NC=C2)C2=CC=CC=C12	4727.1	Standard polar	33892256
10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one	O=C1C2=CC=CC=C2C(CC2=CC=NC=C2)(CC2=CC=NC=C2)C2=CC=CC=C12	3415.7	Standard non polar	33892256
10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one	O=C1C2=CC=CC=C2C(CC2=CC=NC=C2)(CC2=CC=NC=C2)C2=CC=CC=C12	3442.7	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 - 10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9272000000-94aa802cdf1d1716db06	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

571069

KEGG Compound ID

C13779

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656732

PDB ID

Not Available

ChEBI ID

35046

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 10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one (HMDB0259926)

MOL for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

3D MOL for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

3D SDF for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

3D-SDF for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

PDB for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

3D PDB for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

SMILES for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

INCHI for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

Structure for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

3D Structure for HMDB0259926 (10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra