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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:50:54 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254512

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metesind

Description

3-imino-N-methyl-N-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),4,6,8,10-pentaen-9-amine belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 3-imino-N-methyl-N-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),4,6,8,10-pentaen-9-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metesind is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metesind 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


  Mrv1652309112115512D          

 31 35  0  0  0  0            999 V2000
   -0.2195   -1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -3.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -4.8459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -4.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -4.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -5.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -6.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -6.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -7.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -6.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -6.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    2.6850    0.0000 N   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  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  2  0  0  0  0
 10 12  2  0  0  0  0
 10 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
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0254512
     RDKit          3D
METESIND
 55 59  0  0  0  0  0  0  0  0999 V2000
   -0.8649    1.9354   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.4815   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.5061    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.7434    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    1.2417    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    0.5747    2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.6084    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.3866    2.4048 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7427   -2.8662    2.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.3007    3.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -0.8294    1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.1195    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942   -0.6703   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    0.7014   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354    1.0491    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    0.5715    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -1.0949    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -0.4290    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.0811   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.7055    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    1.3614    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507    0.3596   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097   -0.2504   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -1.1944   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -1.8893   -3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -1.5664   -2.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -0.5997   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.0911   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6069   -1.1931   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -2.0424   -2.9757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -0.2732   -1.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739    2.0387   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.3668   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.9760   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    2.6080    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.2219    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.1734    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.9720    3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -0.6284   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -2.2360   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.2675   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.8529   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735    2.1550    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    0.6916    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.8901    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.1216    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -2.0215    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.8503    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    2.4840    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    1.8455    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -2.6523   -3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -2.1136   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -0.3212   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972   -2.9827   -3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4334   -1.7078   -3.2138 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 18  4  1  0
 28 19  1  0
 16 11  1  0
 31 22  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 30 55  1  0
M  END


  Mrv1652309112115512D          

 31 35  0  0  0  0            999 V2000
   -0.2195   -1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -3.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -4.8459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -4.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -4.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -5.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -6.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -6.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -7.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -6.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -6.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    2.6850    0.0000 N   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  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  2  0  0  0  0
 10 12  2  0  0  0  0
 10 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
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254512

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC1=CC=C(C=C1)S(=O)(=O)N1CCOCC1)C1=C2C=CC=C3C(N)=NC(C=C1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25)

> <INCHI_KEY>
CVEGTZWWWRJCFK-UHFFFAOYSA-N

> <FORMULA>
C23H24N4O3S

> <MOLECULAR_WEIGHT>
436.53

> <EXACT_MASS>
436.156911823

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.780064623896465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N9-methyl-N9-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaene-3,9-diamine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.6264417109999996

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.978889341741163

> <JCHEM_POLAR_SURFACE_AREA>
88.23

> <JCHEM_REFRACTIVITY>
124.4633

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N9-methyl-N9-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaene-3,9-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254512
     RDKit          3D
METESIND
 55 59  0  0  0  0  0  0  0  0999 V2000
   -0.8649    1.9354   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.4815   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.5061    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.7434    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    1.2417    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    0.5747    2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.6084    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.3866    2.4048 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7427   -2.8662    2.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.3007    3.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -0.8294    1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.1195    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942   -0.6703   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    0.7014   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354    1.0491    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    0.5715    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -1.0949    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -0.4290    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.0811   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.7055    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    1.3614    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507    0.3596   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097   -0.2504   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -1.1944   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -1.8893   -3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -1.5664   -2.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -0.5997   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.0911   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6069   -1.1931   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -2.0424   -2.9757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -0.2732   -1.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739    2.0387   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.3668   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.9760   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    2.6080    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.2219    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.1734    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.9720    3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -0.6284   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -2.2360   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.2675   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.8529   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735    2.1550    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    0.6916    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.8901    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.1216    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -2.0215    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.8503    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    2.4840    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    1.8455    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -2.6523   -3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -2.1136   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -0.3212   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972   -2.9827   -3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4334   -1.7078   -3.2138 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 18  4  1  0
 28 19  1  0
 16 11  1  0
 31 22  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 30 55  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      -0.410  -3.198   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.656  -2.293   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.062  -2.920   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.223  -4.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.978  -5.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.139  -6.888   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.545  -7.514   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.791  -6.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.630  -5.077   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -3.706  -9.046   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      -2.175  -9.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.238  -8.885   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -3.867 -10.577   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.621 -11.483   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.782 -13.014   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.189 -13.640   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.435 -12.735   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.274 -11.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.495  -0.762   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.088  -0.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.641  -0.762   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.887   0.144   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.726   1.675   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.319   2.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.073   1.396   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.173   2.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.741   0.144   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.697   3.766   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.843   3.766   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.748   5.012   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    2   20   28                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   19                                                       
CONECT   29   26   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0254512
HETATM    1  C1  UNL     1      -0.865   1.935  -1.147  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.751   1.481  -0.105  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.270   1.506   1.258  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.026   0.743   1.467  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.907   1.242   2.399  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.084   0.575   2.649  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.430  -0.608   2.017  1.00  0.00           C  
HETATM    8  S1  UNL     1       3.933  -1.387   2.405  1.00  0.00           S  
HETATM    9  O1  UNL     1       3.743  -2.866   2.114  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.273  -1.301   3.868  1.00  0.00           O  
HETATM   11  N2  UNL     1       5.204  -0.829   1.430  1.00  0.00           N  
HETATM   12  C7  UNL     1       4.937  -1.120   0.055  1.00  0.00           C  
HETATM   13  C8  UNL     1       6.094  -0.670  -0.844  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.286   0.701  -0.725  1.00  0.00           O  
HETATM   15  C9  UNL     1       6.535   1.049   0.592  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.497   0.571   1.565  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.518  -1.095   1.106  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.321  -0.429   0.844  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.057   1.081  -0.404  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.129   1.706   0.258  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.447   1.361   0.038  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.751   0.360  -0.870  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.710  -0.250  -1.517  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.139  -1.194  -2.365  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.188  -1.889  -3.087  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.850  -1.566  -2.889  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.431  -0.600  -2.020  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.404   0.091  -1.299  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.607  -1.193  -2.250  1.00  0.00           C  
HETATM   30  N3  UNL     1      -7.473  -2.042  -2.976  1.00  0.00           N  
HETATM   31  N4  UNL     1      -6.931  -0.273  -1.369  1.00  0.00           N  
HETATM   32  H1  UNL     1      -1.374   2.039  -2.113  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.098   1.367  -1.199  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.510   2.976  -0.856  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.110   2.608   1.480  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.068   1.222   1.985  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.649   2.173   2.903  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.796   0.972   3.374  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.035  -0.628  -0.348  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.879  -2.236  -0.087  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.999  -1.268  -0.671  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.754  -0.853  -1.890  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.573   2.155   0.648  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.555   0.692   0.863  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.791   0.890   2.574  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.547   1.122   1.338  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.763  -2.021   0.588  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.354  -0.850   0.141  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.844   2.484   0.962  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.246   1.846   0.548  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.528  -2.652  -3.772  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.084  -2.114  -3.459  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.425  -0.321  -1.845  1.00  0.00           H  
HETATM   54  H23 UNL     1      -7.197  -2.983  -3.281  1.00  0.00           H  
HETATM   55  H24 UNL     1      -8.433  -1.708  -3.214  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   19
CONECT    3    4   35   36
CONECT    4    5    5   18
CONECT    5    6   37
CONECT    6    7    7   38
CONECT    7    8   17
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   16
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15
CONECT   15   16   43   44
CONECT   16   45   46
CONECT   17   18   18   47
CONECT   18   48
CONECT   19   20   20   28
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23   31
CONECT   23   24   24   28
CONECT   24   25   29
CONECT   25   26   26   51
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   29   30   31   31
CONECT   30   54   55
END

HMDB0254512
     RDKit          3D
METESIND
 55 59  0  0  0  0  0  0  0  0999 V2000
   -0.8649    1.9354   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.4815   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.5061    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.7434    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    1.2417    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    0.5747    2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.6084    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.3866    2.4048 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7427   -2.8662    2.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.3007    3.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -0.8294    1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.1195    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942   -0.6703   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    0.7014   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354    1.0491    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    0.5715    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -1.0949    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -0.4290    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.0811   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.7055    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    1.3614    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507    0.3596   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097   -0.2504   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -1.1944   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -1.8893   -3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -1.5664   -2.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -0.5997   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.0911   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6069   -1.1931   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -2.0424   -2.9757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -0.2732   -1.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739    2.0387   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.3668   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.9760   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    2.6080    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.2219    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.1734    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.9720    3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -0.6284   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -2.2360   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.2675   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.8529   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735    2.1550    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    0.6916    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.8901    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.1216    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -2.0215    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.8503    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    2.4840    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    1.8455    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -2.6523   -3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -2.1136   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -0.3212   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972   -2.9827   -3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4334   -1.7078   -3.2138 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 18  4  1  0
 28 19  1  0
 16 11  1  0
 31 22  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 30 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Imino-N-methyl-N-{[4-(morpholine-4-sulphonyl)phenyl]methyl}-2-azatricyclo[6.3.1.0,]dodeca-1(12),4,6,8,10-pentaen-9-amine	Generator
N(6)-(4-(N-Morpholinosulfonyl)benzyl)-N(6)-methyl-2,6-diaminobenz(CD)indole glucuronate	MeSH

Chemical Formula

C₂₃H₂₄N₄O₃S

Average Molecular Weight

436.53

Monoisotopic Molecular Weight

436.156911823

IUPAC Name

N9-methyl-N9-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaene-3,9-diamine

Traditional Name

N9-methyl-N9-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaene-3,9-diamine

CAS Registry Number

Not Available

SMILES

CN(CC1=CC=C(C=C1)S(=O)(=O)N1CCOCC1)C1=C2C=CC=C3C(N)=NC(C=C1)=C23

InChI Identifier

InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25)

InChI Key

CVEGTZWWWRJCFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Benzenesulfonamide
Naphthalene
Benzenesulfonyl group
Indole or derivatives
Isoindole or derivatives
Benzylamine
Dialkylarylamine
Phenylmethylamine
Tertiary aliphatic/aromatic amine
Aralkylamine
Monocyclic benzene moiety
Morpholine
Imidolactam
Oxazinane
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary amine
Amidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid amidine
Dialkyl ether
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Organosulfur compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Amine
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)

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	2.55	ALOGPS
logP	2.63	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.46 m³·mol⁻¹	ChemAxon
Polarizability	46.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	226.908	30932474
DeepCCS	[M+Na]+	202.259	30932474
AllCCS	[M+H]+	203.9	32859911
AllCCS	[M+H-H2O]+	201.6	32859911
AllCCS	[M+NH4]+	206.0	32859911
AllCCS	[M+Na]+	206.6	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	197.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
METESIND	CN(CC1=CC=C(C=C1)S(=O)(=O)N1CCOCC1)C1=C2C=CC=C3C(N)=NC(C=C1)=C23	5490.1	Standard polar	33892256
METESIND	CN(CC1=CC=C(C=C1)S(=O)(=O)N1CCOCC1)C1=C2C=CC=C3C(N)=NC(C=C1)=C23	4193.6	Standard non polar	33892256
METESIND	CN(CC1=CC=C(C=C1)S(=O)(=O)N1CCOCC1)C1=C2C=CC=C3C(N)=NC(C=C1)=C23	4407.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
METESIND,1TMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N[Si](C)(C)C)C3=C2C1=CC=C3	4147.4	Semi standard non polar	33892256
METESIND,1TMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N[Si](C)(C)C)C3=C2C1=CC=C3	3617.3	Standard non polar	33892256
METESIND,1TMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N[Si](C)(C)C)C3=C2C1=CC=C3	6011.7	Standard polar	33892256
METESIND,2TMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C1=CC=C3	4027.7	Semi standard non polar	33892256
METESIND,2TMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C1=CC=C3	3820.1	Standard non polar	33892256
METESIND,2TMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2C1=CC=C3	5715.6	Standard polar	33892256
METESIND,1TBDMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N[Si](C)(C)C(C)(C)C)C3=C2C1=CC=C3	4388.7	Semi standard non polar	33892256
METESIND,1TBDMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N[Si](C)(C)C(C)(C)C)C3=C2C1=CC=C3	3874.5	Standard non polar	33892256
METESIND,1TBDMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N[Si](C)(C)C(C)(C)C)C3=C2C1=CC=C3	5900.7	Standard polar	33892256
METESIND,2TBDMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C1=CC=C3	4441.3	Semi standard non polar	33892256
METESIND,2TBDMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C1=CC=C3	4295.3	Standard non polar	33892256
METESIND,2TBDMS,isomer #1	CN(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)C1=CC=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2C1=CC=C3	5540.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metesind GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9121000000-c44e48de315a69040011	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metesind 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 - Metesind 10V, Positive-QTOF	splash10-000i-0000900000-07dd7f8c8b9b4dc6701f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metesind 20V, Positive-QTOF	splash10-000i-2050900000-6a5ab72ec2993d7a6492	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metesind 40V, Positive-QTOF	splash10-0002-1390200000-5880d9b2305b23db0967	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metesind 10V, Negative-QTOF	splash10-000i-0000900000-c757f4843c47eb219909	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metesind 20V, Negative-QTOF	splash10-000i-0120900000-f0d966ee20779330f386	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metesind 40V, Negative-QTOF	splash10-014i-1001900000-12a26aea70beeed9d26e	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

2310050

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3047716

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 Metesind (HMDB0254512)

MOL for HMDB0254512 (Metesind)

3D MOL for HMDB0254512 (Metesind)

3D SDF for HMDB0254512 (Metesind)

3D-SDF for HMDB0254512 (Metesind)

PDB for HMDB0254512 (Metesind)

3D PDB for HMDB0254512 (Metesind)

SMILES for HMDB0254512 (Metesind)

INCHI for HMDB0254512 (Metesind)

Structure for HMDB0254512 (Metesind)

3D Structure for HMDB0254512 (Metesind)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra