Hmdb loader
Survey

Showing metabocard for Eugenosedin-A (HMDB0252125)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:49:38 UTC
Update Date2021-09-26 23:04:32 UTC
HMDB IDHMDB0252125
Secondary Accession NumbersNone
Metabolite Identification
Common NameEugenosedin-A
DescriptionEugenosedin-A belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on Eugenosedin-A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eugenosedin-a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eugenosedin-A 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252125 (Eugenosedin-A)


  Mrv1652309112111492D          

 29 31  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252125 (Eugenosedin-A)

HMDB0252125
     RDKit          3D
Eugenosedin-A
 58 60  0  0  0  0  0  0  0  0999 V2000
   -7.3836    2.9002    2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692    2.2388    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    1.6130    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    0.9465   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    0.9153    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    0.2476   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -0.3881   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -1.0294   -1.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -1.3355   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.1744   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -3.3822   -0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -2.6540   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -1.8019   -0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -0.9888   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    0.2999   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -0.0106    0.5020 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    0.6979    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    1.4151    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    2.1118    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.0952    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955    1.4099   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.7159   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -0.1682   -1.7684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.0890    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -1.2983    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.3395   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -0.9813   -3.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -0.9638   -3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    0.3035   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1931    3.9362    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036    2.3329    3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1983    2.7979    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740    2.2873    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942    1.6056   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    1.4062    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.2805    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -1.7440   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.3307   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -1.7643    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -3.1262   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -3.3607   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -3.3760    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.5532   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.7699   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.0185   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.7418   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    1.4278    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    2.6685    2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887    2.6531    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    1.4106   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -2.0356    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.8797    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.3214    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.0664    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -1.4996   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796   -1.4750   -4.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    0.0905   -3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073    0.3398   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
 25 13  1  0
 22 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  END
Download

3D SDF for HMDB0252125 (Eugenosedin-A)


  Mrv1652309112111492D          

 29 31  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252125

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2Cl)C=CC(C=CC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClN2O3/c1-3-6-18-9-10-22(23(15-18)28-2)29-17-19(27)16-25-11-13-26(14-12-25)21-8-5-4-7-20(21)24/h3-10,15,19,27H,11-14,16-17H2,1-2H3

> <INCHI_KEY>
JDGBIKNZEAPPMR-UHFFFAOYSA-N

> <FORMULA>
C23H29ClN2O3

> <MOLECULAR_WEIGHT>
416.95

> <EXACT_MASS>
416.1866705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32439040508581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]propan-2-ol

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.511834392

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078736786390333

> <JCHEM_PKA_STRONGEST_BASIC>
6.719027397902742

> <JCHEM_POLAR_SURFACE_AREA>
45.17

> <JCHEM_REFRACTIVITY>
119.67920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252125 (Eugenosedin-A)

HMDB0252125
     RDKit          3D
Eugenosedin-A
 58 60  0  0  0  0  0  0  0  0999 V2000
   -7.3836    2.9002    2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692    2.2388    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    1.6130    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    0.9465   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    0.9153    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    0.2476   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -0.3881   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -1.0294   -1.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -1.3355   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.1744   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -3.3822   -0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -2.6540   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -1.8019   -0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -0.9888   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    0.2999   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -0.0106    0.5020 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    0.6979    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    1.4151    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    2.1118    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.0952    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955    1.4099   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.7159   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -0.1682   -1.7684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.0890    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -1.2983    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.3395   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -0.9813   -3.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -0.9638   -3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    0.3035   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1931    3.9362    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036    2.3329    3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1983    2.7979    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740    2.2873    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942    1.6056   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    1.4062    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.2805    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -1.7440   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.3307   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -1.7643    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -3.1262   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -3.3607   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -3.3760    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.5532   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.7699   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.0185   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.7418   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    1.4278    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    2.6685    2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887    2.6531    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    1.4106   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -2.0356    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.8797    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.3214    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.0664    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -1.4996   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796   -1.4750   -4.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    0.0905   -3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073    0.3398   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
 25 13  1  0
 22 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  END
Download

PDB for HMDB0252125 (Eugenosedin-A)

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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       9.336 -14.630   0.000  0.00  0.00          Cl+0
HETATM   27  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   12                                                            
CONECT   28    6   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END
Download

3D PDB for HMDB0252125 (Eugenosedin-A)

COMPND    HMDB0252125
HETATM    1  C1  UNL     1      -7.384   2.900   2.189  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.169   2.239   1.651  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.143   1.613   0.506  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.996   0.946  -0.078  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.777   0.915   0.550  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.693   0.248  -0.047  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.807  -0.388  -1.258  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.822  -1.029  -1.854  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.502  -1.335  -1.614  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.258  -2.174  -0.407  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.036  -3.382  -0.563  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.134  -2.654  -0.257  1.00  0.00           C  
HETATM   13  N1  UNL     1       2.207  -1.802  -0.086  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.727  -0.989  -1.102  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.379   0.300  -0.562  1.00  0.00           C  
HETATM   16  N2  UNL     1       4.289  -0.011   0.502  1.00  0.00           N  
HETATM   17  C13 UNL     1       5.507   0.698   0.673  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.733   1.415   1.850  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.900   2.112   2.059  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.865   2.095   1.073  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.696   1.410  -0.099  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.498   0.716  -0.272  1.00  0.00           C  
HETATM   23 CL1  UNL     1       6.270  -0.168  -1.768  1.00  0.00          CL  
HETATM   24  C19 UNL     1       3.908  -1.089   1.408  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.416  -1.298   1.257  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.059  -0.339  -1.875  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.166  -0.981  -3.095  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.405  -0.964  -3.760  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.125   0.304  -1.313  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.193   3.936   2.507  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.704   2.333   3.112  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.198   2.798   1.442  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.274   2.287   2.248  1.00  0.00           H  
HETATM   34  H5  UNL     1      -7.094   1.606  -0.046  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.651   1.406   1.505  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.767   0.280   0.513  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.048  -1.744  -2.458  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.015  -0.331  -1.375  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.647  -1.764   0.538  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.986  -3.126  -0.651  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.376  -3.361  -1.109  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.124  -3.376   0.631  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.647  -1.553  -1.506  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.141  -0.770  -1.984  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.598   1.018  -0.237  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.918   0.742  -1.426  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.978   1.428   2.621  1.00  0.00           H  
HETATM   48  H19 UNL     1       7.084   2.669   2.965  1.00  0.00           H  
HETATM   49  H20 UNL     1       8.789   2.653   1.252  1.00  0.00           H  
HETATM   50  H21 UNL     1       8.468   1.411  -0.860  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.398  -2.036   1.087  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.206  -0.880   2.454  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.911  -0.321   1.410  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.097  -2.066   1.967  1.00  0.00           H  
HETATM   55  H26 UNL     1      -6.174  -1.500  -3.133  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.380  -1.475  -4.732  1.00  0.00           H  
HETATM   57  H28 UNL     1      -5.778   0.091  -3.829  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.107   0.340  -1.798  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   33
CONECT    3    4   34
CONECT    4    5    5   29
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   26
CONECT    8    9
CONECT    9   10   37   38
CONECT   10   11   12   39
CONECT   11   40
CONECT   12   13   41   42
CONECT   13   14   25
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   24
CONECT   17   18   18   22
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23
CONECT   24   25   51   52
CONECT   25   53   54
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   55   56   57
CONECT   29   58
END
Download

SMILES for HMDB0252125 (Eugenosedin-A)

COC1=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2Cl)C=CC(C=CC)=C1
Download

INCHI for HMDB0252125 (Eugenosedin-A)

InChI=1S/C23H29ClN2O3/c1-3-6-18-9-10-22(23(15-18)28-2)29-17-19(27)16-25-11-13-26(14-12-25)21-8-5-4-7-20(21)24/h3-10,15,19,27H,11-14,16-17H2,1-2H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC23H29ClN2O3
Average Molecular Weight416.95
Monoisotopic Molecular Weight416.1866705
IUPAC Name1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]propan-2-ol
Traditional Name1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]propan-2-ol
CAS Registry NumberNot Available
SMILES
COC1=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2Cl)C=CC(C=CC)=C1
InChI Identifier
InChI=1S/C23H29ClN2O3/c1-3-6-18-9-10-22(23(15-18)28-2)29-17-19(27)16-25-11-13-26(14-12-25)21-8-5-4-7-20(21)24/h3-10,15,19,27H,11-14,16-17H2,1-2H3
InChI KeyJDGBIKNZEAPPMR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPhenylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Phenylpiperazine
  • Phenoxy compound
  • Methoxybenzene
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Styrene
  • Phenol ether
  • Anisole
  • N-alkylpiperazine
  • Halobenzene
  • Chlorobenzene
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.49ALOGPS
logP4.51ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)14.08ChemAxon
pKa (Strongest Basic)6.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.17 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity119.68 m³·mol⁻¹ChemAxon
Polarizability47.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+199.35830932474
DeepCCS[M-H]-196.86130932474
DeepCCS[M-2H]-231.41630932474
DeepCCS[M+Na]+206.76930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Eugenosedin-ACOC1=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2Cl)C=CC(C=CC)=C14195.5Standard polar33892256
Eugenosedin-ACOC1=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2Cl)C=CC(C=CC)=C13208.3Standard non polar33892256
Eugenosedin-ACOC1=C(OCC(O)CN2CCN(CC2)C2=CC=CC=C2Cl)C=CC(C=CC)=C13443.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eugenosedin-A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-2690000000-6c7f7728e33bdbc301512021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eugenosedin-A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eugenosedin-A GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eugenosedin-A GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenosedin-A 10V, Positive-QTOFsplash10-014i-0025900000-d98ec4d6492622b9c9d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenosedin-A 20V, Positive-QTOFsplash10-1000-0091100000-e28138a3d347c1b2725e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenosedin-A 40V, Positive-QTOFsplash10-0w2i-1950000000-151dc845c024c7ae427e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenosedin-A 10V, Negative-QTOFsplash10-0159-5605900000-1d915cd9246f14ad17812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenosedin-A 20V, Negative-QTOFsplash10-001i-9340000000-37d38551e4183c790f8e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenosedin-A 40V, Negative-QTOFsplash10-01q9-4920200000-6f1e77539ff427cd4a9c2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85122229
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]