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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:29:01 UTC

Update Date

2021-09-26 22:57:12 UTC

HMDB ID

HMDB0247480

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetramethylrhodamine isothiocyanate

Description

Tetramethylrhodamine isothiocyanate, also known as TRITC or rhodamine tetramethylisothiocyanate, belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review a significant number of articles have been published on Tetramethylrhodamine isothiocyanate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetramethylrhodamine isothiocyanate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetramethylrhodamine isothiocyanate 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


  Mrv1652309112102292D          

 32 35  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    1.4289   -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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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
    0.7145   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.5701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 10 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
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  15   1  32  -1
M  END

HMDB0247480
     RDKit          3D
Tetramethylrhodamine isothiocyanate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.3709   -4.8606   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -3.5143   -0.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -3.2795   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -2.4344   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -1.1217   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0644   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -0.2894   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.7582   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    2.1278   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.9000    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    4.2038    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    5.0070    1.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    5.0854    2.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    4.7976    4.4379 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    4.7538   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    4.0205   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    2.7107   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    1.9552   -2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.4384   -3.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.6454   -2.4677 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0674    0.4466    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.4291    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    1.1121    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.1941    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -0.5008    0.8073 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3865   -1.8806    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    0.5459    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -1.1922    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -0.9611    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -1.8677    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.5857   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.6146   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -4.9172    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -5.6147   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -5.0861   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   -2.4469   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -3.0345   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -4.1750   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275   -0.9348   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    0.9496   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    2.4619    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    5.7835   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    4.4325   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    2.4656    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    1.9107    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.4717    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -2.4061    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -2.0080    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    1.2402    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    1.0633   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925    0.0920    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -2.2179    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -3.6632   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  2  0
 11 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 31  7  1  0
 17  9  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
 10 41  1  0
 15 42  1  0
 16 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 32 53  1  0
M  CHG  2  20  -1  25   1
M  END


  Mrv1652309112102292D          

 32 35  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    1.4289   -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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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
    0.7145   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.5701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 10 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
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  15   1  32  -1
M  END
> <DATABASE_ID>
HMDB0247480

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC2=C(C=C1)C(=C1C=CC(C=C1O2)=[N+](C)C)C1=C(C=CC(=C1)N=C=S)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3

> <INCHI_KEY>
OBYNJKLOYWCXEP-UHFFFAOYSA-N

> <FORMULA>
C25H21N3O3S

> <MOLECULAR_WEIGHT>
443.52

> <EXACT_MASS>
443.130362722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
48.27834668277184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-(dimethylamino)-3-(dimethyliminiumyl)-3H-xanthen-9-yl]-4-isothiocyanatobenzoate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.9602120836803526

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7768756473550344

> <JCHEM_PKA_STRONGEST_BASIC>
3.1498061061146347

> <JCHEM_POLAR_SURFACE_AREA>
67.97

> <JCHEM_REFRACTIVITY>
166.8257

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(dimethylamino)-6-(dimethyliminio)xanthen-9-yl]-4-isothiocyanatobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247480
     RDKit          3D
Tetramethylrhodamine isothiocyanate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.3709   -4.8606   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -3.5143   -0.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -3.2795   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -2.4344   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -1.1217   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0644   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -0.2894   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.7582   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    2.1278   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.9000    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    4.2038    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    5.0070    1.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    5.0854    2.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    4.7976    4.4379 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    4.7538   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    4.0205   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    2.7107   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    1.9552   -2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.4384   -3.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.6454   -2.4677 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0674    0.4466    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.4291    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    1.1121    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.1941    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -0.5008    0.8073 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3865   -1.8806    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    0.5459    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -1.1922    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -0.9611    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -1.8677    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.5857   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.6146   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -4.9172    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -5.6147   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -5.0861   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   -2.4469   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -3.0345   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -4.1750   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275   -0.9348   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    0.9496   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    2.4619    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    5.7835   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    4.4325   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    2.4656    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    1.9107    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.4717    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -2.4061    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -2.0080    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    1.2402    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    1.0633   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925    0.0920    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -2.2179    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -3.6632   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  2  0
 11 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 31  7  1  0
 17  9  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
 10 41  1  0
 15 42  1  0
 16 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 32 53  1  0
M  CHG  2  20  -1  25   1
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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       1.334  -8.470   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.574  -1.064   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   21                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19    6                                                       
CONECT   21   10   22   26                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0247480
HETATM    1  C1  UNL     1      -3.371  -4.861  -0.375  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.858  -3.514  -0.510  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.256  -3.279  -0.746  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.955  -2.434  -0.407  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.387  -1.122  -0.531  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.503  -0.064  -0.431  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.148  -0.289  -0.201  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.256   0.758  -0.099  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.699   2.128  -0.227  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.117   2.900   0.834  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.535   4.204   0.687  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.966   5.007   1.767  1.00  0.00           N  
HETATM   13  C11 UNL     1      -1.338   5.085   2.872  1.00  0.00           C  
HETATM   14  S1  UNL     1      -0.996   4.798   4.438  1.00  0.00           S  
HETATM   15  C12 UNL     1      -1.532   4.754  -0.578  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.122   4.020  -1.671  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.710   2.711  -1.474  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.282   1.955  -2.637  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.274   2.438  -3.790  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.134   0.645  -2.468  1.00  0.00           O1-
HETATM   21  C16 UNL     1       1.067   0.447   0.129  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.027   1.429   0.244  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.345   1.112   0.471  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.775  -0.194   0.595  1.00  0.00           C  
HETATM   25  N3  UNL     1       5.005  -0.501   0.807  1.00  0.00           N1+
HETATM   26  C20 UNL     1       5.387  -1.881   0.926  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.987   0.546   0.924  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.835  -1.192   0.483  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.501  -0.961   0.257  1.00  0.00           C  
HETATM   30  O3  UNL     1       0.588  -1.868   0.146  1.00  0.00           O  
HETATM   31  C24 UNL     1      -0.695  -1.586  -0.075  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.606  -2.615  -0.180  1.00  0.00           C  
HETATM   33  H1  UNL     1      -2.833  -4.917   0.610  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.168  -5.615  -0.330  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.641  -5.086  -1.181  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.676  -2.447  -0.145  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.422  -3.034  -1.811  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.882  -4.175  -0.477  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.428  -0.935  -0.708  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.826   0.950  -0.525  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.115   2.462   1.815  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.852   5.783  -0.763  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.112   4.432  -2.678  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.680   2.466   0.145  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.066   1.911   0.556  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.138  -2.472   0.004  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.816  -2.406   1.747  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.450  -2.008   1.188  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.782   1.240   1.763  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.116   1.063  -0.038  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.993   0.092   1.157  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.155  -2.218   0.577  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.288  -3.663  -0.086  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4
CONECT    3   36   37   38
CONECT    4    5    5   32
CONECT    5    6   39
CONECT    6    7    7   40
CONECT    7    8   31
CONECT    8    9   21   21
CONECT    9   10   10   17
CONECT   10   11   41
CONECT   11   12   15   15
CONECT   12   13   13
CONECT   13   14   14
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18
CONECT   18   19   19   20
CONECT   21   22   29
CONECT   22   23   23   44
CONECT   23   24   45
CONECT   24   25   25   28
CONECT   25   26   27
CONECT   26   46   47   48
CONECT   27   49   50   51
CONECT   28   29   29   52
CONECT   29   30
CONECT   30   31
CONECT   31   32   32
CONECT   32   53
END

HMDB0247480
     RDKit          3D
Tetramethylrhodamine isothiocyanate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.3709   -4.8606   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -3.5143   -0.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -3.2795   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -2.4344   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -1.1217   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0644   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -0.2894   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.7582   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    2.1278   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.9000    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    4.2038    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    5.0070    1.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    5.0854    2.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    4.7976    4.4379 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    4.7538   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    4.0205   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    2.7107   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    1.9552   -2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.4384   -3.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.6454   -2.4677 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0674    0.4466    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.4291    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    1.1121    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.1941    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -0.5008    0.8073 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3865   -1.8806    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    0.5459    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -1.1922    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -0.9611    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -1.8677    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.5857   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.6146   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -4.9172    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -5.6147   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -5.0861   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   -2.4469   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -3.0345   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -4.1750   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275   -0.9348   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    0.9496   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    2.4619    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    5.7835   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    4.4325   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    2.4656    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    1.9107    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.4717    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -2.4061    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -2.0080    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    1.2402    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    1.0633   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925    0.0920    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -2.2179    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -3.6632   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  2  0
 11 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 31  7  1  0
 17  9  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
 10 41  1  0
 15 42  1  0
 16 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 32 53  1  0
M  CHG  2  20  -1  25   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tetramethylrhodamine isothiocyanic acid	Generator
Methanaminium, N-(9-(2-carboxy-4-thiocyanatophenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene)-N-methyl-, chloride	HMDB
TRITC	HMDB
Rhodamine tetramethylisothiocyanate	HMDB

Chemical Formula

C₂₅H₂₁N₃O₃S

Average Molecular Weight

443.52

Monoisotopic Molecular Weight

443.130362722

IUPAC Name

2-[6-(dimethylamino)-3-(dimethyliminiumyl)-3H-xanthen-9-yl]-4-isothiocyanatobenzoate

Traditional Name

2-[3-(dimethylamino)-6-(dimethyliminio)xanthen-9-yl]-4-isothiocyanatobenzoate

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC2=C(C=C1)C(=C1C=CC(C=C1O2)=[N+](C)C)C1=C(C=CC(=C1)N=C=S)C([O-])=O

InChI Identifier

InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3

InChI Key

OBYNJKLOYWCXEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary ketimine
Amino acid or derivatives
Amino acid
Carboxylic acid salt
Isothiocyanate
Tertiary amine
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic salt
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.98	ALOGPS
logP	0.96	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	3.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	67.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	166.83 m³·mol⁻¹	ChemAxon
Polarizability	48.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	200.04	30932474
DeepCCS	[M-H]-	197.644	30932474
DeepCCS	[M-2H]-	230.529	30932474
DeepCCS	[M+Na]+	205.953	30932474
AllCCS	[M+H]+	204.1	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	206.3	32859911
AllCCS	[M+Na]+	206.9	32859911
AllCCS	[M-H]-	205.7	32859911
AllCCS	[M+Na-2H]-	206.1	32859911
AllCCS	[M+HCOO]-	206.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.8033 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2957.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	389.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	228.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	210.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	157.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	584.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	610.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1686.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	522.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1772.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	270.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetramethylrhodamine isothiocyanate	CN(C)C1=CC2=C(C=C1)C(=C1C=CC(C=C1O2)=[N+](C)C)C1=C(C=CC(=C1)N=C=S)C([O-])=O	5642.9	Standard polar	33892256
Tetramethylrhodamine isothiocyanate	CN(C)C1=CC2=C(C=C1)C(=C1C=CC(C=C1O2)=[N+](C)C)C1=C(C=CC(=C1)N=C=S)C([O-])=O	3792.0	Standard non polar	33892256
Tetramethylrhodamine isothiocyanate	CN(C)C1=CC2=C(C=C1)C(=C1C=CC(C=C1O2)=[N+](C)C)C1=C(C=CC(=C1)N=C=S)C([O-])=O	4082.7	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 - Tetramethylrhodamine isothiocyanate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4208900000-568a34b4e83cd336f460	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylrhodamine isothiocyanate 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

3336208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4123009

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 Tetramethylrhodamine isothiocyanate (HMDB0247480)

MOL for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

3D MOL for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

3D SDF for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

3D-SDF for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

PDB for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

3D PDB for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

SMILES for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

INCHI for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

Structure for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

3D Structure for HMDB0247480 (Tetramethylrhodamine isothiocyanate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra