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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:49:40 UTC

Update Date

2021-09-26 23:03:29 UTC

HMDB ID

HMDB0251468

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dipipanone

Description

Dipipanone belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Dipipanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dipipanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dipipanone 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

1491
  Mrv0541 02231215312D          

 26 28  0  0  1  0            999 V2000
    6.5270    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0251468
     RDKit          3D
Dipipanone
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.7489   -1.2489    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    0.1076    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -0.0195    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -0.2368    2.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    0.1158    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -0.2212    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.4655    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.9474    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.0847    0.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -1.4802    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -1.7836    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590   -0.6393    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.3938   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    0.3129   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -0.9110   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -2.2423   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -3.1909   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -2.7473   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -1.4026   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997   -0.4904   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    1.4240   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    2.4287    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    3.6558   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    3.8839   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    2.8718   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.6589   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -1.7502    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -1.0461    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -1.9160    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    0.5058    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.6984    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -0.1579   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -1.3285    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    0.2388    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.2580    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    2.1645   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    2.5676    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.6572    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -2.1499    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -2.7097    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -1.8900    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    0.2762    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -0.8741    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -1.4130   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    0.2311   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.3935   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -0.0082   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -2.6830    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -4.2377   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -3.4568   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.0013   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    0.5850   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    2.3522    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    4.4509    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    4.8659   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    3.0427   -3.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    0.8690   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14  9  1  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
M  END

1491
  Mrv0541 02231215312D          

 26 28  0  0  1  0            999 V2000
    6.5270    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251468

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3

> <INCHI_KEY>
SVDHSZFEQYXRDC-UHFFFAOYSA-N

> <FORMULA>
C24H31NO

> <MOLECULAR_WEIGHT>
349.509

> <EXACT_MASS>
349.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56512813714387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-diphenyl-6-(piperidin-1-yl)heptan-3-one

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.857537767

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.7736323294111

> <JCHEM_PKA_STRONGEST_BASIC>
9.296745264052856

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
109.41090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipipanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251468
     RDKit          3D
Dipipanone
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.7489   -1.2489    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    0.1076    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -0.0195    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -0.2368    2.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    0.1158    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -0.2212    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.4655    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.9474    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.0847    0.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -1.4802    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -1.7836    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590   -0.6393    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.3938   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    0.3129   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -0.9110   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -2.2423   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -3.1909   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -2.7473   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -1.4026   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997   -0.4904   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    1.4240   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    2.4287    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    3.6558   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    3.8839   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    2.8718   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.6589   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -1.7502    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -1.0461    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -1.9160    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    0.5058    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.6984    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -0.1579   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -1.3285    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    0.2388    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.2580    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    2.1645   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    2.5676    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.6572    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -2.1499    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -2.7097    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -1.8900    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    0.2762    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -0.8741    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -1.4130   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    0.2311   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.3935   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -0.0082   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -2.6830    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -4.2377   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -3.4568   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.0013   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    0.5850   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    2.3522    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    4.4509    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    4.8659   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    3.0427   -3.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    0.8690   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14  9  1  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1491                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      12.184   1.334   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.707  -0.463   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.887   0.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.334   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.874   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.260   0.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.974  -1.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -0.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.795  -2.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.347  -2.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.619   2.043   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.874  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.874   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.414   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.184  -1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.207  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.540   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.540  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.207   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.724  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.207  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.540   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.540  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.207   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.874  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.874   4.620   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2    3    6    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4   12   13   14                                             
CONECT    6    2    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    3                                                            
CONECT   12    5   16   18                                                  
CONECT   13    5   17   19                                                  
CONECT   14    1    5   15                                                  
CONECT   15   14   20                                                       
CONECT   16   12   21                                                       
CONECT   17   13   22                                                       
CONECT   18   12   23                                                       
CONECT   19   13   24                                                       
CONECT   20   15                                                            
CONECT   21   16   25                                                       
CONECT   22   17   26                                                       
CONECT   23   18   25                                                       
CONECT   24   19   26                                                       
CONECT   25   21   23                                                       
CONECT   26   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0251468
HETATM    1  C1  UNL     1      -3.749  -1.249   1.975  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.101   0.108   1.712  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.632  -0.019   1.558  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.017  -0.237   2.580  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.024   0.116   0.229  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.410  -0.221   0.143  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.425   0.466   0.938  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.557   1.947   0.712  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.725  -0.085   0.585  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.850  -1.480   0.893  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.311  -1.784   1.189  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.159  -0.639   0.623  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.621  -0.394  -0.782  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.260   0.313  -0.655  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.810  -0.911  -0.597  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.523  -2.242  -0.495  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.235  -3.191  -1.250  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.228  -2.747  -2.093  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.501  -1.403  -2.179  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.800  -0.490  -1.438  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.260   1.424  -0.377  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.875   2.429   0.298  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.105   3.656  -0.309  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.714   3.884  -1.611  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.093   2.872  -2.294  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.874   1.659  -1.672  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.021  -1.750   1.009  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.719  -1.046   2.475  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.120  -1.916   2.574  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.623   0.506   0.832  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.318   0.698   2.640  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.769  -0.158  -0.935  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.528  -1.328   0.343  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.361   0.239   2.049  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.585   2.258   1.074  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.582   2.165  -0.373  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.792   2.568   1.177  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.255  -1.657   1.828  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.510  -2.150   0.089  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.652  -2.710   0.694  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.482  -1.890   2.276  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.011   0.276   1.256  1.00  0.00           H  
HETATM   43  H17 UNL     1       6.225  -0.874   0.622  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.484  -1.413  -1.231  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.328   0.231  -1.344  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.509   1.393  -0.686  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.700  -0.008  -1.556  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.766  -2.683   0.156  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.021  -4.238  -1.181  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.811  -3.457  -2.702  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.279  -1.001  -2.833  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.008   0.585  -1.486  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.215   2.352   1.336  1.00  0.00           H  
HETATM   54  H28 UNL     1      -2.587   4.451   0.212  1.00  0.00           H  
HETATM   55  H29 UNL     1      -1.907   4.866  -2.070  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.785   3.043  -3.310  1.00  0.00           H  
HETATM   57  H31 UNL     1      -0.369   0.869  -2.262  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4    5
CONECT    5    6   15   21
CONECT    6    7   32   33
CONECT    7    8    9   34
CONECT    8   35   36   37
CONECT    9   10   14
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   46   47
CONECT   15   16   16   20
CONECT   16   17   48
CONECT   17   18   18   49
CONECT   18   19   50
CONECT   19   20   20   51
CONECT   20   52
CONECT   21   22   22   26
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   57
END

HMDB0251468
     RDKit          3D
Dipipanone
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.7489   -1.2489    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    0.1076    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -0.0195    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -0.2368    2.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    0.1158    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -0.2212    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.4655    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.9474    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.0847    0.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -1.4802    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -1.7836    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590   -0.6393    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.3938   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    0.3129   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -0.9110   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -2.2423   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -3.1909   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -2.7473   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -1.4026   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997   -0.4904   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    1.4240   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    2.4287    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    3.6558   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    3.8839   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    2.8718   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.6589   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -1.7502    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -1.0461    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -1.9160    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    0.5058    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.6984    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -0.1579   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -1.3285    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    0.2388    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.2580    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    2.1645   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    2.5676    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.6572    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -2.1499    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -2.7097    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -1.8900    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    0.2762    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -0.8741    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -1.4130   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    0.2311   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.3935   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -0.0082   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -2.6830    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -4.2377   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -3.4568   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.0013   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    0.5850   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    2.3522    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    4.4509    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    4.8659   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    3.0427   -3.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    0.8690   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14  9  1  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4-Diphenyl-6-piperidino-3-heptanone	MeSH
Dipipanone hydrochloride	MeSH
Dipipanone hydrochloride, (+-)-isomer	MeSH

Chemical Formula

C₂₄H₃₁NO

Average Molecular Weight

349.509

Monoisotopic Molecular Weight

349.240564619

IUPAC Name

4,4-diphenyl-6-(piperidin-1-yl)heptan-3-one

Traditional Name

dipipanone

CAS Registry Number

Not Available

SMILES

CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3

InChI Key

SVDHSZFEQYXRDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aralkylamine
Gamma-aminoketone
Piperidine
Ketone
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	5.28	ALOGPS
logP	5.86	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	18.77	ChemAxon
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.41 m³·mol⁻¹	ChemAxon
Polarizability	41.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.397	30932474
DeepCCS	[M-H]-	183.9	30932474
DeepCCS	[M-2H]-	218.434	30932474
DeepCCS	[M+Na]+	194.498	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	184.8	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dipipanone	CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	3280.7	Standard polar	33892256
Dipipanone	CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	2590.0	Standard non polar	33892256
Dipipanone	CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	2482.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dipipanone,1TMS,isomer #1	CC=C(O[Si](C)(C)C)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	2598.3	Semi standard non polar	33892256
Dipipanone,1TMS,isomer #1	CC=C(O[Si](C)(C)C)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	2505.7	Standard non polar	33892256
Dipipanone,1TMS,isomer #1	CC=C(O[Si](C)(C)C)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	3260.1	Standard polar	33892256
Dipipanone,1TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	2827.0	Semi standard non polar	33892256
Dipipanone,1TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	2726.4	Standard non polar	33892256
Dipipanone,1TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	3329.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dipipanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-3972000000-b722b799e74425001d47	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dipipanone 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 - Dipipanone 10V, Positive-QTOF	splash10-0udi-0019000000-77c779f9df15d9d72b38	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 20V, Positive-QTOF	splash10-0ik9-5889000000-f82703fce3703e8e5604	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 40V, Positive-QTOF	splash10-07wi-8950000000-edea59c1427b76b199fd	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 10V, Negative-QTOF	splash10-0002-0009000000-3a7d2e2bcbb94031de12	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 20V, Negative-QTOF	splash10-0002-3029000000-1efae5334c82843b5516	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 40V, Negative-QTOF	splash10-001i-9241000000-9b3fbafe5d4c624246a7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 10V, Positive-QTOF	splash10-0udi-0049000000-21c827af011be685ac28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 20V, Positive-QTOF	splash10-0a4i-0391000000-443b8582662a6b9e5953	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 40V, Positive-QTOF	splash10-02t9-2941000000-64f4a43294165092cc5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 10V, Negative-QTOF	splash10-0002-1019000000-016bc1a4e235bcb95b8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 20V, Negative-QTOF	splash10-052f-0391000000-146f223bb8a7f0fc3828	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipipanone 40V, Negative-QTOF	splash10-06vi-2590000000-43be37def4d4b17cba85	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

DB01491

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dipipanone

METLIN ID

Not Available

PubChem Compound

13331

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 Dipipanone (HMDB0251468)

MOL for HMDB0251468 (Dipipanone)

3D MOL for HMDB0251468 (Dipipanone)

3D SDF for HMDB0251468 (Dipipanone)

3D-SDF for HMDB0251468 (Dipipanone)

PDB for HMDB0251468 (Dipipanone)

3D PDB for HMDB0251468 (Dipipanone)

SMILES for HMDB0251468 (Dipipanone)

INCHI for HMDB0251468 (Dipipanone)

Structure for HMDB0251468 (Dipipanone)

3D Structure for HMDB0251468 (Dipipanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra