Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:17:51 UTC

Update Date

2021-09-26 23:15:41 UTC

HMDB ID

HMDB0258636

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Suriclone

Description

6-(7-chloro-1,8-naphthyridin-2-yl)-7-oxo-2H,3H,5H,6H,7H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methylpiperazine-1-carboxylate belongs to the class of organic compounds known as cyclopyrrolones. Cyclopyrrolones are compounds belonging to a family of pyridin-2-ylpyrrole based chemicals. The pyrrole is usually fused to a benzene, pyrimidine, or dithiin. Based on a literature review very few articles have been published on 6-(7-chloro-1,8-naphthyridin-2-yl)-7-oxo-2H,3H,5H,6H,7H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methylpiperazine-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Suriclone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Suriclone 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


  Mrv1652309112122182D          

 31 35  0  0  0  0            999 V2000
   -3.8249    2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    2.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    0.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -0.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.3565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -1.9275    0.0000 S   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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 25 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
M  END

HMDB0258636
     RDKit          3D
Suriclone
 51 55  0  0  0  0  0  0  0  0999 V2000
    5.4198   -2.4747   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -1.8525   -0.5988 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.2069    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.2639    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.4014   -0.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    1.1096    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    1.6888    1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    1.1901   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    1.8662    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    3.0157   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    3.3859    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    5.0738    0.2696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    5.4358   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    5.3883   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    3.8451   -1.7170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    2.2185    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.1635    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.1578    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.1925    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.1075    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -2.4577    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -2.8998    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -4.2224    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -4.5865    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534   -3.6303    2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766   -4.0854    3.2241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -2.3697    2.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.9753    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -0.6631    1.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -0.2297   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -1.5532   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -2.5998   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.5004   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -1.9507   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.5991    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   -1.3766    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.7332   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.7381    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    2.3075    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    6.4956   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    4.7013   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    5.5614   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    6.2042   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.8245   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -3.1916   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -4.9489    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -5.6319    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    0.4677   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.2698   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -1.6681   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.3447   -1.3595 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 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  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  1  0
 31  2  1  0
 18  9  1  0
 29 19  1  0
 15 10  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 30 48  1  0
 30 49  1  0
 31 50  1  0
 31 51  1  0
M  END


  Mrv1652309112122182D          

 31 35  0  0  0  0            999 V2000
   -3.8249    2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    2.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    0.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -0.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.3565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -1.9275    0.0000 S   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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 25 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258636

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C(=O)OC1N(C(=O)C2=C1SCCS2)C1=NC2=C(C=CC(Cl)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3

> <INCHI_KEY>
RMXOUBDDDQUBKD-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN5O3S2

> <MOLECULAR_WEIGHT>
477.98

> <EXACT_MASS>
477.0696096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
47.984243998389914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(7-chloro-1,8-naphthyridin-2-yl)-7-oxo-2H,3H,5H,6H,7H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methylpiperazine-1-carboxylate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
-0.25626841392412075

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.554029310085752

> <JCHEM_PKA_STRONGEST_BASIC>
6.924001998106132

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
125.94300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
suriclone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258636
     RDKit          3D
Suriclone
 51 55  0  0  0  0  0  0  0  0999 V2000
    5.4198   -2.4747   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -1.8525   -0.5988 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.2069    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.2639    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.4014   -0.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    1.1096    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    1.6888    1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    1.1901   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    1.8662    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    3.0157   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    3.3859    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    5.0738    0.2696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    5.4358   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    5.3883   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    3.8451   -1.7170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    2.2185    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.1635    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.1578    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.1925    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.1075    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -2.4577    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -2.8998    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -4.2224    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -4.5865    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534   -3.6303    2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766   -4.0854    3.2241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -2.3697    2.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.9753    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -0.6631    1.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -0.2297   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -1.5532   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -2.5998   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.5004   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -1.9507   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.5991    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   -1.3766    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.7332   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.7381    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    2.3075    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    6.4956   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    4.7013   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    5.5614   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    6.2042   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.8245   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -3.1916   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -4.9489    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -5.6319    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    0.4677   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.2698   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -1.6681   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.3447   -1.3595 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 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  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  1  0
 31  2  1  0
 18  9  1  0
 29 19  1  0
 15 10  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 30 48  1  0
 30 49  1  0
 31 50  1  0
 31 51  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      -7.140   5.554   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.820   4.048   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.355   3.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.035   2.065   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -6.179   1.035   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -7.644   1.511   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.964   3.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.859  -0.471   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.003  -1.502   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.394  -0.947   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.074  -2.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   27 Cl   UNK     0       5.335  -3.080   0.000  0.00  0.00          Cl+0
HETATM   28  S   UNK     0      -5.105  -6.265   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      -6.645  -6.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.415  -4.932   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      -6.645  -3.598   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   19                                                       
CONECT   27   25                                                            
CONECT   28   13   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   12                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0258636
HETATM    1  C1  UNL     1       5.420  -2.475  -1.118  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.252  -1.852  -0.599  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.344  -1.207   0.646  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.103   0.264   0.504  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.761   0.401  -0.065  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.718   1.110   0.559  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.862   1.689   1.657  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.474   1.190  -0.030  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.572   1.866   0.539  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.082   3.016  -0.249  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.187   3.386   0.399  1.00  0.00           C  
HETATM   12  S1  UNL     1      -2.780   5.074   0.270  1.00  0.00           S  
HETATM   13  C8  UNL     1      -2.770   5.436  -1.530  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.354   5.388  -2.016  1.00  0.00           C  
HETATM   15  S2  UNL     1      -0.514   3.845  -1.717  1.00  0.00           S  
HETATM   16  C10 UNL     1      -2.716   2.219   1.137  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.741   2.164   1.864  1.00  0.00           O  
HETATM   18  N3  UNL     1      -1.775   1.158   0.821  1.00  0.00           N  
HETATM   19  C11 UNL     1      -2.160  -0.192   0.843  1.00  0.00           C  
HETATM   20  C12 UNL     1      -1.434  -1.107   0.127  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.757  -2.458   0.096  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.846  -2.900   0.808  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.250  -4.222   0.837  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.350  -4.587   1.569  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.053  -3.630   2.276  1.00  0.00           C  
HETATM   26 CL1  UNL     1      -6.477  -4.085   3.224  1.00  0.00          CL  
HETATM   27  N4  UNL     1      -4.643  -2.370   2.229  1.00  0.00           N  
HETATM   28  C18 UNL     1      -3.569  -1.975   1.523  1.00  0.00           C  
HETATM   29  N5  UNL     1      -3.219  -0.663   1.527  1.00  0.00           N  
HETATM   30  C19 UNL     1       2.540  -0.230  -1.328  1.00  0.00           C  
HETATM   31  C20 UNL     1       3.210  -1.553  -1.483  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.380  -2.600  -2.211  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.479  -3.500  -0.680  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.327  -1.951  -0.774  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.576  -1.599   1.345  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.378  -1.377   1.045  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.870   0.733  -0.147  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.191   0.738   1.500  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.225   2.307   1.521  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.119   6.496  -1.648  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.420   4.701  -2.004  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.396   5.561  -3.132  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.783   6.204  -1.538  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.582  -0.825  -0.444  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.186  -3.192  -0.468  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.680  -4.949   0.274  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.656  -5.632   1.582  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.978   0.468  -2.105  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.461  -0.270  -1.550  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.560  -1.668  -2.528  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.411  -2.345  -1.360  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   31
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   30
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   39
CONECT   10   11   11   15
CONECT   11   12   16
CONECT   12   13
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   20   29
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   28
CONECT   23   24   24   46
CONECT   24   25   47
CONECT   25   26   27   27
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   48   49
CONECT   31   50   51
END

HMDB0258636
     RDKit          3D
Suriclone
 51 55  0  0  0  0  0  0  0  0999 V2000
    5.4198   -2.4747   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -1.8525   -0.5988 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.2069    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.2639    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.4014   -0.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    1.1096    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    1.6888    1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    1.1901   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    1.8662    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    3.0157   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    3.3859    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    5.0738    0.2696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    5.4358   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    5.3883   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    3.8451   -1.7170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    2.2185    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.1635    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.1578    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.1925    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.1075    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -2.4577    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -2.8998    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -4.2224    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -4.5865    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534   -3.6303    2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766   -4.0854    3.2241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -2.3697    2.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.9753    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -0.6631    1.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -0.2297   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -1.5532   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -2.5998   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.5004   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -1.9507   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.5991    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   -1.3766    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.7332   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.7381    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    2.3075    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    6.4956   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    4.7013   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    5.5614   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    6.2042   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.8245   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -3.1916   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -4.9489    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -5.6319    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    0.4677   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.2698   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -1.6681   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.3447   -1.3595 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 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  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  1  0
 31  2  1  0
 18  9  1  0
 29 19  1  0
 15 10  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 30 48  1  0
 30 49  1  0
 31 50  1  0
 31 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(7-Chloro-1,8-naphthyridin-2-yl)-7-oxo-2H,3H,5H,6H,7H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methylpiperazine-1-carboxylic acid	Generator
(8-(7-Chloro(1,8)naphthyridin-2-yl)-7-oxo-2,5-dithia-8-azabicyclo(4.3.0)non-10-en-9-yl) 4-methylpiperazine-1-carboxylate	MeSH
6-(7-Chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5H-(1,4)dithiino(2,3-c)pyrrol-5-yl-4-methylpiperazine-1-carboxylate	MeSH

Chemical Formula

C₂₀H₂₀ClN₅O₃S₂

Average Molecular Weight

477.98

Monoisotopic Molecular Weight

477.0696096

IUPAC Name

6-(7-chloro-1,8-naphthyridin-2-yl)-7-oxo-2H,3H,5H,6H,7H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methylpiperazine-1-carboxylate

Traditional Name

suriclone

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C(=O)OC1N(C(=O)C2=C1SCCS2)C1=NC2=C(C=CC(Cl)=N2)C=C1

InChI Identifier

InChI=1S/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3

InChI Key

RMXOUBDDDQUBKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclopyrrolones. Cyclopyrrolones are compounds belonging to a family of pyridin-2-ylpyrrole based chemicals. The pyrrole is usually fused to a benzene, pyrimidine, or dithiin.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrazines

Sub Class

Cyclopyrrolones

Direct Parent

Cyclopyrrolones

Alternative Parents

Substituents

Cyclopyrrolone
Diazanaphthalene
Naphthyridine
Piperazine-1-carboxylic acid
2-halopyridine
N-methylpiperazine
N-alkylpiperazine
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
Pyridine
Imidolactam
Vinylogous thioester
Heteroaromatic compound
Carbamic acid ester
Tertiary carboxylic acid amide
Pyrroline
Tertiary aliphatic amine
Carboxamide group
Thioenolether
Lactam
Carbonic acid derivative
Amino acid or derivatives
Tertiary amine
Carboxylic acid derivative
Azacycle
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Amine
Organic oxide
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	2.12	ALOGPS
logP	-0.26	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	6.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.94 m³·mol⁻¹	ChemAxon
Polarizability	47.98 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+H]+	199.628	30932474
DeepCCS	[M-H]-	197.232	30932474
DeepCCS	[M-2H]-	230.522	30932474
DeepCCS	[M+Na]+	205.57	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Suriclone	CN1CCN(CC1)C(=O)OC1N(C(=O)C2=C1SCCS2)C1=NC2=C(C=CC(Cl)=N2)C=C1	5062.5	Standard polar	33892256
Suriclone	CN1CCN(CC1)C(=O)OC1N(C(=O)C2=C1SCCS2)C1=NC2=C(C=CC(Cl)=N2)C=C1	3715.5	Standard non polar	33892256
Suriclone	CN1CCN(CC1)C(=O)OC1N(C(=O)C2=C1SCCS2)C1=NC2=C(C=CC(Cl)=N2)C=C1	4285.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Suriclone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bb-9201100000-52f738311c0ccb2c4f01	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suriclone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

37353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40903

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 Suriclone (HMDB0258636)

MOL for HMDB0258636 (Suriclone)

3D MOL for HMDB0258636 (Suriclone)

3D SDF for HMDB0258636 (Suriclone)

3D-SDF for HMDB0258636 (Suriclone)

PDB for HMDB0258636 (Suriclone)

3D PDB for HMDB0258636 (Suriclone)

SMILES for HMDB0258636 (Suriclone)

INCHI for HMDB0258636 (Suriclone)

Structure for HMDB0258636 (Suriclone)

3D Structure for HMDB0258636 (Suriclone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra