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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:48:45 UTC

Update Date

2021-09-26 23:16:44 UTC

HMDB ID

HMDB0259294

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trombodipine

Description

3-ethyl 5-[2-(1,1,3-trioxo-2,3-dihydro-1λ⁶,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 3-ethyl 5-[2-(1,1,3-trioxo-2,3-dihydro-1λ⁶,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trombodipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trombodipine 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


  Mrv1652309112123492D          

 31 33  0  0  0  0            999 V2000
   -2.3593   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -3.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -3.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -2.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861   -3.9676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -4.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -1.4971    0.0000 C   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
  9 30  1  0  0  0  0
  7 31  1  0  0  0  0
M  END

HMDB0259294
     RDKit          3D
Trombodipine
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.6989    2.0477    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723    0.6853    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.3251    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    0.2124    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    0.4460    2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -0.1744   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -0.4052   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7661   -0.2953   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.7649   -2.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.8883   -2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.2730   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.6521   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -0.7657   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.0809   -1.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -0.5280    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   -0.6098    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    0.3634   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    0.3845    0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -0.3068   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -1.1318   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175   -0.0170    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6584   -0.5324   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8208   -0.1473    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375    0.7775    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6497    1.2974    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    0.8978    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.3751    1.4152 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3649    1.0166    2.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    2.8286    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -0.2750    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.3258    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.7458    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.9196    3.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    2.5265    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    0.7529    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -0.0940    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790    0.6979   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.6421   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -1.0637   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -0.9498   -3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -2.2504   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.4739   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.5166   -3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -1.6661    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.3659    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.3834    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    0.2457   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -1.2722   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7704   -0.5778   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7862    1.0692    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    2.0311    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.7222    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.2565    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -0.9362    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -1.5127    1.8570 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 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
 27 29  2  0
 12 30  1  0
 30 31  1  0
 30  6  1  0
 27 18  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
M  END


  Mrv1652309112123492D          

 31 33  0  0  0  0            999 V2000
   -2.3593   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -3.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -3.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -2.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861   -3.9676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -4.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -1.4971    0.0000 C   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
  9 30  1  0  0  0  0
  7 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259294

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3

> <INCHI_KEY>
MCNAAGLIGWJLQX-UHFFFAOYSA-N

> <FORMULA>
C21H24N2O7S

> <MOLECULAR_WEIGHT>
448.49

> <EXACT_MASS>
448.130422295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.92564850672333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-[2-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.599478710333333

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.599635865813504

> <JCHEM_PKA_STRONGEST_BASIC>
-6.634684271077441

> <JCHEM_POLAR_SURFACE_AREA>
119.07999999999998

> <JCHEM_REFRACTIVITY>
114.81559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl 5-[2-(1,1,3-trioxo-1lambda6,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259294
     RDKit          3D
Trombodipine
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.6989    2.0477    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723    0.6853    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.3251    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    0.2124    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    0.4460    2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -0.1744   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -0.4052   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7661   -0.2953   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.7649   -2.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.8883   -2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.2730   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.6521   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -0.7657   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.0809   -1.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -0.5280    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   -0.6098    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    0.3634   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    0.3845    0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -0.3068   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -1.1318   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175   -0.0170    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6584   -0.5324   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8208   -0.1473    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375    0.7775    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6497    1.2974    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    0.8978    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.3751    1.4152 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3649    1.0166    2.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    2.8286    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -0.2750    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.3258    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.7458    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.9196    3.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    2.5265    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    0.7529    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -0.0940    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790    0.6979   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.6421   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -1.0637   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -0.9498   -3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -2.2504   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.4739   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.5166   -3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -1.6661    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.3659    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.3834    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    0.2457   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -1.2722   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7704   -0.5778   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7862    1.0692    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    2.0311    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.7222    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.2565    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -0.9362    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -1.5127    1.8570 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 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
 27 29  2  0
 12 30  1  0
 30 31  1  0
 30  6  1  0
 27 18  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 31 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      -4.404  -5.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.070  -5.875   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.737  -5.105   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.403  -5.875   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.403  -7.415   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.931  -5.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.931  -3.565   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.264  -2.795   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.598  -3.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.598  -5.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.264  -5.875   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.264  -7.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.932  -5.875   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.932  -7.415   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.265  -5.105   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.599  -5.875   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.933  -5.105   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      10.266  -5.875   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      11.673  -5.248   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.994  -3.742   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.704  -6.393   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.244  -6.393   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.014  -7.726   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.244  -9.060   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.704  -9.060   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.934  -7.726   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0      10.427  -7.406   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       9.936  -8.866   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.925  -7.742   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.932  -2.795   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.403  -2.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   18   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    9                                                            
CONECT   31    7                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0259294
HETATM    1  C1  UNL     1       6.699   2.048   2.296  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.972   0.685   1.719  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.028   0.325   0.739  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.696   0.212   0.947  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.252   0.446   2.106  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.798  -0.174  -0.163  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.301  -0.405  -1.349  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.766  -0.295  -1.640  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.390  -0.765  -2.380  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.975  -0.888  -2.200  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.107  -1.273  -3.358  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.498  -0.652  -1.001  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.049  -0.766  -0.769  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.695  -1.081  -1.706  1.00  0.00           O  
HETATM   15  O4  UNL     1      -0.508  -0.528   0.475  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.877  -0.610   0.785  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.642   0.363  -0.009  1.00  0.00           C  
HETATM   18  N2  UNL     1      -4.060   0.385   0.215  1.00  0.00           N  
HETATM   19  C13 UNL     1      -5.116  -0.307  -0.400  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.872  -1.132  -1.345  1.00  0.00           O  
HETATM   21  C14 UNL     1      -6.418  -0.017   0.104  1.00  0.00           C  
HETATM   22  C15 UNL     1      -7.658  -0.532  -0.290  1.00  0.00           C  
HETATM   23  C16 UNL     1      -8.821  -0.147   0.299  1.00  0.00           C  
HETATM   24  C17 UNL     1      -8.838   0.778   1.323  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.650   1.297   1.730  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.468   0.898   1.122  1.00  0.00           C  
HETATM   27  S1  UNL     1      -4.811   1.375   1.415  1.00  0.00           S  
HETATM   28  O6  UNL     1      -4.365   1.017   2.797  1.00  0.00           O  
HETATM   29  O7  UNL     1      -4.615   2.829   1.105  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.360  -0.275   0.170  1.00  0.00           C  
HETATM   31  C21 UNL     1       2.131  -1.326   1.234  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.551   2.746   2.165  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.558   1.920   3.395  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.809   2.527   1.839  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.961   0.753   1.187  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.112  -0.094   2.498  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.179   0.698  -1.487  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.912  -0.642  -2.705  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.282  -1.064  -1.034  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.788  -0.950  -3.328  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.653  -2.250  -3.110  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.812  -1.474  -4.228  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.366  -0.517  -3.628  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.174  -1.666   0.668  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.969  -0.366   1.883  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.251   1.383   0.224  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.466   0.246  -1.104  1.00  0.00           H  
HETATM   48  H17 UNL     1      -7.737  -1.272  -1.096  1.00  0.00           H  
HETATM   49  H18 UNL     1      -9.770  -0.578  -0.042  1.00  0.00           H  
HETATM   50  H19 UNL     1      -9.786   1.069   1.779  1.00  0.00           H  
HETATM   51  H20 UNL     1      -7.629   2.031   2.537  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.049   0.722   0.567  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.812  -2.256   0.724  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.304  -0.936   1.891  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.029  -1.513   1.857  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   37   38   39
CONECT    9   10   40
CONECT   10   11   12   12
CONECT   11   41   42   43
CONECT   12   13   30
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   27
CONECT   19   20   20   21
CONECT   21   22   22   26
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27
CONECT   27   28   28   29   29
CONECT   30   31   52
CONECT   31   53   54   55
END

HMDB0259294
     RDKit          3D
Trombodipine
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.6989    2.0477    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723    0.6853    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.3251    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    0.2124    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    0.4460    2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -0.1744   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -0.4052   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7661   -0.2953   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.7649   -2.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.8883   -2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.2730   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.6521   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -0.7657   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.0809   -1.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -0.5280    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   -0.6098    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    0.3634   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    0.3845    0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -0.3068   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -1.1318   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175   -0.0170    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6584   -0.5324   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8208   -0.1473    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375    0.7775    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6497    1.2974    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    0.8978    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.3751    1.4152 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3649    1.0166    2.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    2.8286    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -0.2750    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.3258    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.7458    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.9196    3.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    2.5265    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    0.7529    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -0.0940    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790    0.6979   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.6421   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -1.0637   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -0.9498   -3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -2.2504   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.4739   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.5166   -3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -1.6661    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.3659    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.3834    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    0.2457   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -1.2722   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7704   -0.5778   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7862    1.0692    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    2.0311    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.7222    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.2565    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -0.9362    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -1.5127    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Ethyl 5-[2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid	Generator
2-(1,1,3-Trioxo-2,3-dihydro-1,2-benzisothiazol-2-yl)ethyl-2,6-dimethyl-5-(ethoxycarbonyl)-4-methyl-1,4-dihydropyridine carboxylate	MeSH

Chemical Formula

C₂₁H₂₄N₂O₇S

Average Molecular Weight

448.49

Monoisotopic Molecular Weight

448.130422295

IUPAC Name

3-ethyl 5-[2-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-ethyl 5-[2-(1,1,3-trioxo-1lambda6,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O

InChI Identifier

InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3

InChI Key

MCNAAGLIGWJLQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
1,2-benzothiazole
Dihydropyridine
Benzenoid
Hydropyridine
Dicarboxylic acid or derivatives
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Secondary amine
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.38	ALOGPS
logP	1.6	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	119.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.82 m³·mol⁻¹	ChemAxon
Polarizability	45.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.063	30932474
DeepCCS	[M-H]-	196.705	30932474
DeepCCS	[M-2H]-	229.751	30932474
DeepCCS	[M+Na]+	205.156	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trombodipine	CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	4900.4	Standard polar	33892256
Trombodipine	CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	3063.8	Standard non polar	33892256
Trombodipine	CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	3518.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trombodipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C1C	3265.7	Semi standard non polar	33892256
Trombodipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C1C	3317.0	Standard non polar	33892256
Trombodipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C1C	4712.5	Standard polar	33892256
Trombodipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C1C	3490.2	Semi standard non polar	33892256
Trombodipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C1C	3550.3	Standard non polar	33892256
Trombodipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C1C	4685.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trombodipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5983200000-f1f53954e8bcabe9b2b5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trombodipine 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

110686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Trombodipine (HMDB0259294)

MOL for HMDB0259294 (Trombodipine)

3D MOL for HMDB0259294 (Trombodipine)

3D SDF for HMDB0259294 (Trombodipine)

3D-SDF for HMDB0259294 (Trombodipine)

PDB for HMDB0259294 (Trombodipine)

3D PDB for HMDB0259294 (Trombodipine)

SMILES for HMDB0259294 (Trombodipine)

INCHI for HMDB0259294 (Trombodipine)

Structure for HMDB0259294 (Trombodipine)

3D Structure for HMDB0259294 (Trombodipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra