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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:03:44 UTC

Update Date

2021-09-26 23:03:49 UTC

HMDB ID

HMDB0251670

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea

Description

1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[(2r)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea 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


  Mrv1652309112111042D          

 32 34  0  0  0  0            999 V2000
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   -5.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -8.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -7.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  6 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
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
M  END

HMDB0251670
     RDKit          3D
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.7122    3.0810    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    1.8010    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    1.5301    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.2855    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.4354   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.7457   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -1.0374   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.0760   -0.6498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.0338   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.1039    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    1.0120   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    0.9497    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.4221   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -0.0702   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -0.5631   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    0.9975   -2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.3647   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302    0.8343    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319    1.3588    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    1.4291    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    1.9919    2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    2.6249    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.9029    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.8867   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -1.8682   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -2.9428   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -4.0999   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -4.1383   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -3.0802   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -3.4355   -2.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -4.8623   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -5.1881   -2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543    3.6143    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810    2.8118    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    3.7295    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1318    2.0293   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.4233    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    1.4925    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1450    0.2727    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.3116   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    0.6233   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.3821   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -1.8692   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -1.3470    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.9372   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    1.8993   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -0.8989   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890   -1.4215   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.8089   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422    0.2667   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.8665   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.8784   -2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    2.0300   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312   -0.0356   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1480    0.7929    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    1.7204    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.7881    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    3.3235    3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.7913    4.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3078   -0.0886    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8439    0.9989    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4013   -2.8772   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  5  6  1  0
  6  7  1  0
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 19 20  2  0
 20 21  1  0
 21 22  1  0
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  6 24  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 12  1  0
 29 24  1  0
 32 28  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
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  5 42  1  0
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  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 14 49  1  0
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 17 56  1  0
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 21 59  1  0
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 27 68  1  0
 31 69  1  0
 31 70  1  0
M  END


  Mrv1652309112111042D          

 32 34  0  0  0  0            999 V2000
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5564   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 26 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251670

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(CNC(=O)NC1=C(C=CC=C1C(C)C)C(C)C)C1=C2OCOC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H38N2O3/c1-6-7-8-11-20(23-14-10-15-24-26(23)32-17-31-24)16-28-27(30)29-25-21(18(2)3)12-9-13-22(25)19(4)5/h9-10,12-15,18-20H,6-8,11,16-17H2,1-5H3,(H2,28,29,30)

> <INCHI_KEY>
XCRLPASVMPBQHF-UHFFFAOYSA-N

> <FORMULA>
C27H38N2O3

> <MOLECULAR_WEIGHT>
438.612

> <EXACT_MASS>
438.288243092

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.435872933067515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(2H-1,3-benzodioxol-4-yl)heptyl]-1-[2,6-bis(propan-2-yl)phenyl]urea

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
7.370720293

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.675797138135636

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3154677602929596

> <JCHEM_POLAR_SURFACE_AREA>
59.59

> <JCHEM_REFRACTIVITY>
130.88609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(2H-1,3-benzodioxol-4-yl)heptyl]-1-(2,6-diisopropylphenyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251670
     RDKit          3D
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.7122    3.0810    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    1.8010    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    1.5301    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.2855    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.4354   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.7457   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -1.0374   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.0760   -0.6498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.0338   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.1039    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    1.0120   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    0.9497    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.4221   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -0.0702   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -0.5631   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    0.9975   -2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.3647   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302    0.8343    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319    1.3588    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    1.4291    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    1.9919    2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    2.6249    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.9029    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.8867   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -1.8682   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -2.9428   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -4.0999   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -4.1383   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -3.0802   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -3.4355   -2.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -4.8623   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -5.1881   -2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543    3.6143    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810    2.8118    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    3.7295    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142    1.0078    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318    2.0293   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.4233    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    1.4925    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.6260    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.2727    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.3116   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    0.6233   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.3821   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -1.8692   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -1.3470    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.9372   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    1.8993   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -0.8989   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890   -1.4215   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.8089   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422    0.2667   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.8665   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.8784   -2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    2.0300   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312   -0.0356   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1480    0.7929    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    1.7204    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.7881    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    3.3235    3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.7913    4.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    3.1376    4.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -0.0886    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0582    4.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.9989    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664   -0.9502   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -2.8772   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -4.9826   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -5.2607   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -5.2973   -3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 12  1  0
 29 24  1  0
 32 28  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 31 69  1  0
 31 70  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       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.377  -9.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.467 -15.876   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.372 -14.630   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.467 -13.384   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    6   25   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   26   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   25                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0251670
HETATM    1  C1  UNL     1       5.712   3.081   1.590  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.180   1.801   0.929  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.848   1.530   1.551  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.165   0.285   1.019  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.950   0.435  -0.452  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.288  -0.746  -1.108  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.942  -1.037  -0.515  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.030   0.076  -0.650  1.00  0.00           N  
HETATM    9  C8  UNL     1      -1.285  -0.034  -0.136  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.661  -1.104   0.442  1.00  0.00           O  
HETATM   11  N2  UNL     1      -2.240   1.012  -0.229  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.548   0.950   0.269  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.520   0.422  -0.543  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.170  -0.070  -1.891  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.432  -0.563  -2.564  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.559   0.998  -2.757  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.807   0.365  -0.078  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.130   0.834   1.202  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.132   1.359   1.994  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.814   1.429   1.545  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.756   1.992   2.397  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.424   2.625   3.626  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.851   0.903   2.979  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.183  -1.887  -1.294  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.532  -1.868  -0.959  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.379  -2.943  -1.141  1.00  0.00           C  
HETATM   27  C24 UNL     1       4.889  -4.100  -1.677  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.560  -4.138  -2.015  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.722  -3.080  -1.838  1.00  0.00           C  
HETATM   30  O2  UNL     1       1.449  -3.436  -2.278  1.00  0.00           O  
HETATM   31  C27 UNL     1       1.454  -4.862  -2.290  1.00  0.00           C  
HETATM   32  O3  UNL     1       2.825  -5.188  -2.572  1.00  0.00           O  
HETATM   33  H1  UNL     1       6.354   3.614   0.875  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.381   2.812   2.453  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.887   3.729   1.915  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.914   1.008   1.170  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.132   2.029  -0.144  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.203   2.423   1.362  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.987   1.492   2.658  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.668  -0.626   1.333  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.145   0.273   1.505  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.255   1.312  -0.595  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.914   0.623  -0.952  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.055  -0.382  -2.166  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.480  -1.869  -1.069  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.039  -1.347   0.551  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.348   0.937  -1.122  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.916   1.899  -0.717  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.433  -0.899  -1.844  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.889  -1.421  -2.048  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.141  -0.809  -3.615  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.142   0.267  -2.605  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.946   0.867  -3.787  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.449   0.878  -2.845  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.812   2.030  -2.418  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.631  -0.036  -0.652  1.00  0.00           H  
HETATM   57  H25 UNL     1      -7.148   0.793   1.580  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.380   1.720   2.986  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.164   2.788   1.898  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.217   3.323   3.366  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.787   1.791   4.258  1.00  0.00           H  
HETATM   62  H30 UNL     1      -2.642   3.138   4.237  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.308  -0.089   2.904  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.669   1.058   4.078  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.844   0.999   2.525  1.00  0.00           H  
HETATM   66  H34 UNL     1       4.966  -0.950  -0.535  1.00  0.00           H  
HETATM   67  H35 UNL     1       6.401  -2.877  -0.868  1.00  0.00           H  
HETATM   68  H36 UNL     1       5.507  -4.983  -1.845  1.00  0.00           H  
HETATM   69  H37 UNL     1       1.246  -5.261  -1.285  1.00  0.00           H  
HETATM   70  H38 UNL     1       0.858  -5.297  -3.101  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   24   44
CONECT    7    8   45   46
CONECT    8    9   47
CONECT    9   10   10   11
CONECT   11   12   48
CONECT   12   13   13   20
CONECT   13   14   17
CONECT   14   15   16   49
CONECT   15   50   51   52
CONECT   16   53   54   55
CONECT   17   18   18   56
CONECT   18   19   57
CONECT   19   20   20   58
CONECT   20   21
CONECT   21   22   23   59
CONECT   22   60   61   62
CONECT   23   63   64   65
CONECT   24   25   25   29
CONECT   25   26   66
CONECT   26   27   27   67
CONECT   27   28   68
CONECT   28   29   29   32
CONECT   29   30
CONECT   30   31
CONECT   31   32   69   70
END

HMDB0251670
     RDKit          3D
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.7122    3.0810    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    1.8010    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    1.5301    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.2855    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.4354   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.7457   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -1.0374   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.0760   -0.6498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.0338   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.1039    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    1.0120   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    0.9497    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.4221   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -0.0702   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -0.5631   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    0.9975   -2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.3647   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302    0.8343    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319    1.3588    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    1.4291    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    1.9919    2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    2.6249    3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.9029    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.8867   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -1.8682   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -2.9428   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -4.0999   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -4.1383   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -3.0802   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -3.4355   -2.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -4.8623   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -5.1881   -2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543    3.6143    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810    2.8118    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    3.7295    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142    1.0078    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318    2.0293   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.4233    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    1.4925    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.6260    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.2727    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.3116   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    0.6233   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.3821   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -1.8692   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -1.3470    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.9372   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    1.8993   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -0.8989   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890   -1.4215   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.8089   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422    0.2667   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.8665   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.8784   -2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    2.0300   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312   -0.0356   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1480    0.7929    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    1.7204    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.7881    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    3.3235    3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.7913    4.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    3.1376    4.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -0.0886    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0582    4.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.9989    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664   -0.9502   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -2.8772   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -4.9826   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -5.2607   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -5.2973   -3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 12  1  0
 29 24  1  0
 32 28  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 31 69  1  0
 31 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N'-[2-(2H-1,3-benzodioxol-4-yl)heptyl]-N-[2,6-bis(propan-2-yl)phenyl]carbamimidate	HMDB

Chemical Formula

C₂₇H₃₈N₂O₃

Average Molecular Weight

438.612

Monoisotopic Molecular Weight

438.288243092

IUPAC Name

3-[2-(2H-1,3-benzodioxol-4-yl)heptyl]-1-[2,6-bis(propan-2-yl)phenyl]urea

Traditional Name

3-[2-(2H-1,3-benzodioxol-4-yl)heptyl]-1-(2,6-diisopropylphenyl)urea

CAS Registry Number

Not Available

SMILES

CCCCCC(CNC(=O)NC1=C(C=CC=C1C(C)C)C(C)C)C1=C2OCOC2=CC=C1

InChI Identifier

InChI=1S/C27H38N2O3/c1-6-7-8-11-20(23-14-10-15-24-26(23)32-17-31-24)16-28-27(30)29-25-21(18(2)3)12-9-13-22(25)19(4)5/h9-10,12-15,18-20H,6-8,11,16-17H2,1-5H3,(H2,28,29,30)

InChI Key

XCRLPASVMPBQHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Benzodioxole
Cumene
Phenylpropane
Urea
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen 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	6.11	ALOGPS
logP	7.37	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.68	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	59.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	130.89 m³·mol⁻¹	ChemAxon
Polarizability	51.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.395	30932474
DeepCCS	[M-H]-	216.899	30932474
DeepCCS	[M-2H]-	251.328	30932474
DeepCCS	[M+Na]+	227.104	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	21.4281 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3022.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	449.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	267.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	232.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1011.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	983.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	123.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1887.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	736.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2211.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	668.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	520.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	232.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	342.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea	CCCCCC(CNC(=O)NC1=C(C=CC=C1C(C)C)C(C)C)C1=C2OCOC2=CC=C1	3802.7	Standard polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea	CCCCCC(CNC(=O)NC1=C(C=CC=C1C(C)C)C(C)C)C1=C2OCOC2=CC=C1	3173.2	Standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea	CCCCCC(CNC(=O)NC1=C(C=CC=C1C(C)C)C(C)C)C1=C2OCOC2=CC=C1	3283.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TMS,isomer #1	CCCCCC(CN(C(=O)NC1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C)C1=CC=CC2=C1OCO2	3203.0	Semi standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TMS,isomer #1	CCCCCC(CN(C(=O)NC1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C)C1=CC=CC2=C1OCO2	3116.1	Standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TMS,isomer #1	CCCCCC(CN(C(=O)NC1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C)C1=CC=CC2=C1OCO2	4427.6	Standard polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TMS,isomer #2	CCCCCC(CNC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C)C1=CC=CC2=C1OCO2	3131.0	Semi standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TMS,isomer #2	CCCCCC(CNC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C)C1=CC=CC2=C1OCO2	3030.1	Standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TMS,isomer #2	CCCCCC(CNC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C)C1=CC=CC2=C1OCO2	4250.6	Standard polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,2TMS,isomer #1	CCCCCC(CN(C(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC2=C1OCO2	3115.7	Semi standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,2TMS,isomer #1	CCCCCC(CN(C(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC2=C1OCO2	3162.8	Standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,2TMS,isomer #1	CCCCCC(CN(C(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC2=C1OCO2	4009.0	Standard polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TBDMS,isomer #1	CCCCCC(CN(C(=O)NC1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OCO2	3388.3	Semi standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TBDMS,isomer #1	CCCCCC(CN(C(=O)NC1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OCO2	3295.9	Standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TBDMS,isomer #1	CCCCCC(CN(C(=O)NC1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OCO2	4436.8	Standard polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TBDMS,isomer #2	CCCCCC(CNC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OCO2	3322.0	Semi standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TBDMS,isomer #2	CCCCCC(CNC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OCO2	3250.1	Standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,1TBDMS,isomer #2	CCCCCC(CNC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OCO2	4277.7	Standard polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,2TBDMS,isomer #1	CCCCCC(CN(C(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OCO2	3529.5	Semi standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,2TBDMS,isomer #1	CCCCCC(CN(C(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OCO2	3541.3	Standard non polar	33892256
1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea,2TBDMS,isomer #1	CCCCCC(CN(C(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=C1OCO2	4125.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-5792200000-de4173e7cdc54f7050ee	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea 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 - 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea 10V, Positive-QTOF	splash10-000i-0011900000-620ac3c0f042cf0d197d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea 20V, Positive-QTOF	splash10-000i-0844900000-da372e18bc9173456ffb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea 40V, Positive-QTOF	splash10-03e9-0921000000-e08eaac7cf1039f94c2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea 10V, Negative-QTOF	splash10-000i-0121900000-04d5c2813e54601c7c62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea 20V, Negative-QTOF	splash10-0fe3-4850900000-ce1eba8ccf2d68df8c92	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea 40V, Negative-QTOF	splash10-022c-6950300000-d015b11f23797c7f7156	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

8496399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10320935

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 1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea (HMDB0251670)

MOL for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

3D MOL for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

3D SDF for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

3D-SDF for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

PDB for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

3D PDB for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

SMILES for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

INCHI for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

Structure for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

3D Structure for HMDB0251670 (1-[(2R)-2-(1,3-Benzodioxol-4-yl)heptyl]-3-[2,6-di(propan-2-yl)phenyl]urea)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra