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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:13:47 UTC

Update Date

2021-09-26 23:13:37 UTC

HMDB ID

HMDB0257321

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one

Description

7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one 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 a significant number of articles have been published on 7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7,7-diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-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

  Mrv1652309112120142D          

 33 37  0  0  0  0            999 V2000
   -3.1034   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 17 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0257321
     RDKit          3D
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one
 63 67  0  0  0  0  0  0  0  0999 V2000
    3.9841   -2.0810    3.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.0337    2.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -0.6137    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -1.2354    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -0.8351    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    0.1931   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.8172   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    0.4057    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    1.0752    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.2328   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -0.9324   -0.7005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.7604   -0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    1.9001   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    2.0997   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    2.3358   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    3.2668   -3.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    1.3495   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    1.0005   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.4233   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.8743    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    1.6976    1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.0449    2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    1.5532    2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.7144    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    0.3736    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.0579   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -1.8345    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -3.2051    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -3.8691   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -3.1588   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -1.7707   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    0.7193   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.2398    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -3.0665    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -2.0460    3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -1.9622    3.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -2.0587    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843   -1.3347    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    0.5484   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332    1.6359   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    2.0280   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    1.3899    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.2642   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.6682   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    2.8244   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    2.8982   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    1.8800   -3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.5167   -3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.9982   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    0.4120   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.0926    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    2.7034    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    1.8214    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0187   -0.2934    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.2999    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -3.7870    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -4.9555   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -3.6720   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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  8  3  1  0
 33 12  1  0
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 31 26  1  0
  1 34  1  0
  1 35  1  0
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  4 37  1  0
  5 38  1  0
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 31 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
M  END

  Mrv1652309112120142D          

 33 37  0  0  0  0            999 V2000
   -3.1034   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9547    1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0257321

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1CC(=N)N1CC2C(C1)C(CCC2=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3

> <INCHI_KEY>
VWBOQFANCXZMAU-UHFFFAOYSA-N

> <FORMULA>
C29H30N2O2

> <MOLECULAR_WEIGHT>
438.571

> <EXACT_MASS>
438.230728214

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.416259784856535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-octahydro-1H-isoindol-4-one

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.8263257656666685

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.677211914725895

> <JCHEM_PKA_STRONGEST_BASIC>
11.33123297096404

> <JCHEM_POLAR_SURFACE_AREA>
53.39

> <JCHEM_REFRACTIVITY>
152.49679999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-hexahydroisoindol-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257321
     RDKit          3D
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one
 63 67  0  0  0  0  0  0  0  0999 V2000
    3.9841   -2.0810    3.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.0337    2.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -0.6137    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -1.2354    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -0.8351    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    0.1931   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.8172   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    0.4057    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    1.0752    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.2328   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -0.9324   -0.7005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.7604   -0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    1.9001   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    2.0997   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    2.3358   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    3.2668   -3.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    1.3495   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    1.0005   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.4233   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.8743    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    1.6976    1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.0449    2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    1.5532    2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.7144    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    0.3736    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.0579   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -1.8345    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -3.2051    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -3.8691   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -3.1588   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -1.7707   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    0.7193   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.2398    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -3.0665    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -2.0460    3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -1.9622    3.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -2.0587    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843   -1.3347    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    0.5484   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332    1.6359   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    2.0280   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    1.3899    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.2642   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.6682   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    2.8244   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    2.8982   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    1.8800   -3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.5167   -3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.9982   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    0.4120   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.0926    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    2.7034    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    1.8214    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    0.3314    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187   -0.2934    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.2999    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -3.7870    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -4.9555   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -3.6720   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -1.2808   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    0.1227   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.8852    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    0.5846    1.2856 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
  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  2  3
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 19 32  1  0
 32 33  1  0
  8  3  1  0
 33 12  1  0
 32 14  1  0
 25 20  1  0
 31 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.793  -6.638   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.023  -5.304   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.793  -3.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.333  -3.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.103  -2.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.333  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.483   0.031   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.423   1.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.058   0.882   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.165   1.952   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.793   3.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.687   3.871   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.795   2.801   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.253   1.597   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.437   2.903   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.160   4.263   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.699   4.316   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.515   3.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.792   1.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   22   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   17   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   17   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0257321
HETATM    1  C1  UNL     1       3.984  -2.081   3.258  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.812  -1.034   2.344  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.841  -0.614   1.535  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.064  -1.235   1.626  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.114  -0.835   0.827  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.924   0.193  -0.062  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.712   0.817  -0.159  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.675   0.406   0.645  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.375   1.075   0.537  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.398   0.233  -0.214  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.734  -0.932  -0.700  1.00  0.00           N  
HETATM   12  N2  UNL     1       1.093   0.760  -0.374  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.772   1.900  -1.207  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.737   2.100  -1.086  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.354   2.336  -2.421  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.010   3.267  -3.124  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.415   1.350  -2.820  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.312   1.000  -1.666  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.556   0.423  -0.485  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.289   0.874   0.690  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.877   1.698   1.676  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.675   2.045   2.743  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.966   1.553   2.853  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.391   0.714   1.851  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.595   0.374   0.796  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.696  -1.058  -0.525  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.427  -1.835   0.608  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.529  -3.205   0.625  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.912  -3.869  -0.512  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.183  -3.159  -1.635  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.074  -1.771  -1.634  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.144   0.719  -0.675  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.119   0.240   0.270  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.013  -3.066   2.763  1.00  0.00           H  
HETATM   35  H2  UNL     1       3.136  -2.046   3.988  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.899  -1.962   3.870  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.232  -2.059   2.331  1.00  0.00           H  
HETATM   38  H5  UNL     1       8.084  -1.335   0.905  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.730   0.548  -0.720  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.533   1.636  -0.856  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.460   2.028  -0.061  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.957   1.390   1.520  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.710  -1.264  -0.551  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.986   1.668  -2.275  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.308   2.824  -0.862  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.897   2.898  -0.387  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.046   1.880  -3.565  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.940   0.517  -3.328  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.783   1.998  -1.375  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.148   0.412  -2.024  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.901   2.093   1.623  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.275   2.703   3.485  1.00  0.00           H  
HETATM   53  H20 UNL     1      -5.596   1.821   3.686  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.410   0.331   1.945  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.019  -0.293   0.055  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.126  -1.300   1.500  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.316  -3.787   1.516  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.004  -4.955  -0.533  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.492  -3.672  -2.557  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.293  -1.281  -2.541  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.887   0.123  -1.627  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.049  -0.885   0.306  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.105   0.585   1.286  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9
CONECT    9   10   41   42
CONECT   10   11   11   12
CONECT   11   43
CONECT   12   13   33
CONECT   13   14   44   45
CONECT   14   15   32   46
CONECT   15   16   16   17
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   26   32
CONECT   20   21   21   25
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   55
CONECT   26   27   27   31
CONECT   27   28   56
CONECT   28   29   29   57
CONECT   29   30   58
CONECT   30   31   31   59
CONECT   31   60
CONECT   32   33   61
CONECT   33   62   63
END

HMDB0257321
     RDKit          3D
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one
 63 67  0  0  0  0  0  0  0  0999 V2000
    3.9841   -2.0810    3.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.0337    2.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -0.6137    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -1.2354    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -0.8351    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    0.1931   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.8172   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    0.4057    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    1.0752    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.2328   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -0.9324   -0.7005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.7604   -0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    1.9001   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    2.0997   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    2.3358   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    3.2668   -3.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    1.3495   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    1.0005   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.4233   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.8743    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    1.6976    1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.0449    2.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    1.5532    2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.7144    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    0.3736    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.0579   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -1.8345    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -3.2051    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -3.8691   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -3.1588   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -1.7707   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    0.7193   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.2398    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -3.0665    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -2.0460    3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -1.9622    3.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -2.0587    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843   -1.3347    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    0.5484   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332    1.6359   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    2.0280   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    1.3899    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.2642   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.6682   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    2.8244   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    2.8982   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    1.8800   -3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.5167   -3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.9982   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    0.4120   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.0926    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    2.7034    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    1.8214    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    0.3314    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187   -0.2934    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.2999    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -3.7870    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -4.9555   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -3.6720   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -1.2808   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    0.1227   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.8852    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    0.5846    1.2856 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
  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  2  3
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 19 32  1  0
 32 33  1  0
  8  3  1  0
 33 12  1  0
 32 14  1  0
 25 20  1  0
 31 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₀N₂O₂

Average Molecular Weight

438.571

Monoisotopic Molecular Weight

438.230728214

IUPAC Name

2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-octahydro-1H-isoindol-4-one

Traditional Name

2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-hexahydroisoindol-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1CC(=N)N1CC2C(C1)C(CCC2=O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3

InChI Key

VWBOQFANCXZMAU-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
Isoindolone
Isoindoline
Isoindole
Isoindole or derivatives
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyrrolidine
Ketone
Azacycle
Organoheterocyclic compound
Carboximidamide
Carboxylic acid amidine
Ether
Amidine
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.93	ALOGPS
logP	4.83	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	11.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	152.5 m³·mol⁻¹	ChemAxon
Polarizability	48.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.747	30932474
DeepCCS	[M-H]-	199.358	30932474
DeepCCS	[M-2H]-	232.244	30932474
DeepCCS	[M+Na]+	207.809	30932474
AllCCS	[M+H]+	209.6	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.7	32859911
AllCCS	[M+Na]+	212.2	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	208.1	32859911
AllCCS	[M+HCOO]-	208.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one	COC1=CC=CC=C1CC(=N)N1CC2C(C1)C(CCC2=O)(C1=CC=CC=C1)C1=CC=CC=C1	5505.0	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one	COC1=CC=CC=C1CC(=N)N1CC2C(C1)C(CCC2=O)(C1=CC=CC=C1)C1=CC=CC=C1	3725.7	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one	COC1=CC=CC=C1CC(=N)N1CC2C(C1)C(CCC2=O)(C1=CC=CC=C1)C1=CC=CC=C1	3809.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TMS,isomer #1	COC1=CC=CC=C1CC(=N)N1CC2=C(O[Si](C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3855.5	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TMS,isomer #1	COC1=CC=CC=C1CC(=N)N1CC2=C(O[Si](C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3659.9	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TMS,isomer #1	COC1=CC=CC=C1CC(=N)N1CC2=C(O[Si](C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4793.7	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TMS,isomer #2	COC1=CC=CC=C1CC(=N)N1CC2C(O[Si](C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3812.5	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TMS,isomer #2	COC1=CC=CC=C1CC(=N)N1CC2C(O[Si](C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3585.6	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TMS,isomer #2	COC1=CC=CC=C1CC(=N)N1CC2C(O[Si](C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4796.5	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TMS,isomer #3	COC1=CC=CC=C1CC(=N[Si](C)(C)C)N1CC2C(=O)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3784.4	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TMS,isomer #3	COC1=CC=CC=C1CC(=N[Si](C)(C)C)N1CC2C(=O)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3746.7	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TMS,isomer #3	COC1=CC=CC=C1CC(=N[Si](C)(C)C)N1CC2C(=O)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4787.0	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TMS,isomer #1	COC1=CC=CC=C1CC(=N[Si](C)(C)C)N1CC2=C(O[Si](C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3718.8	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TMS,isomer #1	COC1=CC=CC=C1CC(=N[Si](C)(C)C)N1CC2=C(O[Si](C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3758.5	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TMS,isomer #1	COC1=CC=CC=C1CC(=N[Si](C)(C)C)N1CC2=C(O[Si](C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4623.8	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TMS,isomer #2	COC1=CC=CC=C1CC(=N[Si](C)(C)C)N1CC2C(O[Si](C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3700.4	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TMS,isomer #2	COC1=CC=CC=C1CC(=N[Si](C)(C)C)N1CC2C(O[Si](C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3627.1	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TMS,isomer #2	COC1=CC=CC=C1CC(=N[Si](C)(C)C)N1CC2C(O[Si](C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4612.4	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TBDMS,isomer #1	COC1=CC=CC=C1CC(=N)N1CC2=C(O[Si](C)(C)C(C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4108.8	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TBDMS,isomer #1	COC1=CC=CC=C1CC(=N)N1CC2=C(O[Si](C)(C)C(C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3926.4	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TBDMS,isomer #1	COC1=CC=CC=C1CC(=N)N1CC2=C(O[Si](C)(C)C(C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4849.0	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TBDMS,isomer #2	COC1=CC=CC=C1CC(=N)N1CC2C(O[Si](C)(C)C(C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4057.4	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TBDMS,isomer #2	COC1=CC=CC=C1CC(=N)N1CC2C(O[Si](C)(C)C(C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	3813.7	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TBDMS,isomer #2	COC1=CC=CC=C1CC(=N)N1CC2C(O[Si](C)(C)C(C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4834.2	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TBDMS,isomer #3	COC1=CC=CC=C1CC(=N[Si](C)(C)C(C)(C)C)N1CC2C(=O)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4006.8	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TBDMS,isomer #3	COC1=CC=CC=C1CC(=N[Si](C)(C)C(C)(C)C)N1CC2C(=O)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4004.0	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,1TBDMS,isomer #3	COC1=CC=CC=C1CC(=N[Si](C)(C)C(C)(C)C)N1CC2C(=O)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4817.9	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TBDMS,isomer #1	COC1=CC=CC=C1CC(=N[Si](C)(C)C(C)(C)C)N1CC2=C(O[Si](C)(C)C(C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4134.9	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TBDMS,isomer #1	COC1=CC=CC=C1CC(=N[Si](C)(C)C(C)(C)C)N1CC2=C(O[Si](C)(C)C(C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4219.9	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TBDMS,isomer #1	COC1=CC=CC=C1CC(=N[Si](C)(C)C(C)(C)C)N1CC2=C(O[Si](C)(C)C(C)(C)C)CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4683.8	Standard polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TBDMS,isomer #2	COC1=CC=CC=C1CC(=N[Si](C)(C)C(C)(C)C)N1CC2C(O[Si](C)(C)C(C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4080.1	Semi standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TBDMS,isomer #2	COC1=CC=CC=C1CC(=N[Si](C)(C)C(C)(C)C)N1CC2C(O[Si](C)(C)C(C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4008.3	Standard non polar	33892256
7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one,2TBDMS,isomer #2	COC1=CC=CC=C1CC(=N[Si](C)(C)C(C)(C)C)N1CC2C(O[Si](C)(C)C(C)(C)C)=CCC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1	4655.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-0795200000-9f19c2f4ad7ecd536644	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-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

13645243

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3505088

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 7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one (HMDB0257321)

MOL for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

3D MOL for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

3D SDF for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

3D-SDF for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

PDB for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

3D PDB for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

SMILES for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

INCHI for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

Structure for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

3D Structure for HMDB0257321 (7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra