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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:56:27 UTC

Update Date

2021-09-26 23:16:19 UTC

HMDB ID

HMDB0259033

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thiostatin

Description

Thiostatin belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review a significant number of articles have been published on Thiostatin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiostatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiostatin 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

HMDB0259033
     RDKit          3D
Thiostatin
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.7219    1.7281    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    0.3720    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.2616   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -0.5475    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.9178    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.5725   -0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    0.1202    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.8383    1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.6007   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.3794   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.5455   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -0.1577   -1.1432 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.4232    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    2.0996    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    1.8356   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.5186    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.2748   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -0.2324   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    0.3265   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -1.5101    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.1841    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -1.7196    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.9310   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.3925   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    0.8480   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    0.8432    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -1.3107    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.1970   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    0.9318   -1.7634 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
M  END

HMDB0259033
     RDKit          3D
Thiostatin
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.7219    1.7281    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    0.3720    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.2616   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -0.5475    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.9178    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.5725   -0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    0.1202    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.8383    1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.6007   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.3794   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.5455   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -0.1577   -1.1432 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.4232    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    2.0996    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    1.8356   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.5186    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.2748   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -0.2324   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    0.3265   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -1.5101    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.1841    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -1.7196    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.9310   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.3925   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    0.8480   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    0.8432    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -1.3107    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.1970   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    0.9318   -1.7634 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       9.955   1.127   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.954   4.977   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0259033
HETATM    1  C1  UNL     1      -1.722   1.728   0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.207   0.372   0.424  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.950  -0.262  -0.761  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.246  -0.548   1.054  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.017  -0.918   0.346  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.287  -1.573  -0.921  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.015   0.120   0.133  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.383   0.838   1.248  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.287  -0.601  -0.346  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.377   0.379  -0.583  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.164   1.545  -0.390  1.00  0.00           O  
HETATM   12  S1  UNL     1       4.971  -0.158  -1.143  1.00  0.00           S  
HETATM   13  H1  UNL     1      -2.612   2.423   0.122  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.025   2.100   0.833  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.367   1.836  -0.968  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.032   0.519   1.190  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.245  -1.275  -0.427  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.367  -0.232  -1.681  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.908   0.326  -0.873  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.818  -1.510   1.240  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.015  -0.184   2.082  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.475  -1.720   0.984  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.074  -0.931  -1.730  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.344  -2.392  -1.062  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.790   0.848  -0.673  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.745   0.843   1.976  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.637  -1.311   0.432  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.084  -1.197  -1.259  1.00  0.00           H  
HETATM   29  H17 UNL     1       5.621   0.932  -1.763  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5   20   21
CONECT    5    6    7   22
CONECT    6   23   24
CONECT    7    8    9   25
CONECT    8   26
CONECT    9   10   27   28
CONECT   10   11   11   12
CONECT   12   29
END

HMDB0259033
     RDKit          3D
Thiostatin
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.7219    1.7281    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    0.3720    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.2616   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -0.5475    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.9178    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.5725   -0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    0.1202    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.8383    1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.6007   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.3794   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.5455   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -0.1577   -1.1432 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    2.4232    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    2.0996    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    1.8356   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.5186    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.2748   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -0.2324   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    0.3265   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -1.5101    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.1841    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -1.7196    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.9310   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.3925   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    0.8480   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    0.8432    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -1.3107    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.1970   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    0.9318   -1.7634 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₇NO₂S

Average Molecular Weight

191.29

Monoisotopic Molecular Weight

191.097999965

IUPAC Name

4-amino-3-hydroxy-6-methylheptanethioic S-acid

Traditional Name

4-amino-3-hydroxy-6-methylheptanethioic S-acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)C(O)CC(S)=O

InChI Identifier

InChI=1S/C8H17NO2S/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)

InChI Key

VQLRGRRXGZBIBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
Carbothioic s-acid
Carbodithioic acid
Amino acid or derivatives
1,2-aminoalcohol
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Alkylthiol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Primary aliphatic amine
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.22	ALOGPS
logP	0.67	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.56	ChemAxon
pKa (Strongest Basic)	9.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.17 m³·mol⁻¹	ChemAxon
Polarizability	21.07 Å³	ChemAxon
Number of Rings	0	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]+	148.954	30932474
DeepCCS	[M-H]-	145.314	30932474
DeepCCS	[M-2H]-	182.753	30932474
DeepCCS	[M+Na]+	158.107	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thiostatin	CC(C)CC(N)C(O)CC(S)=O	2514.7	Standard polar	33892256
Thiostatin	CC(C)CC(N)C(O)CC(S)=O	1416.1	Standard non polar	33892256
Thiostatin	CC(C)CC(N)C(O)CC(S)=O	1616.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thiostatin,2TMS,isomer #1	CC(C)CC(N)C(CC(=O)S[Si](C)(C)C)O[Si](C)(C)C	1716.2	Semi standard non polar	33892256
Thiostatin,2TMS,isomer #1	CC(C)CC(N)C(CC(=O)S[Si](C)(C)C)O[Si](C)(C)C	1796.1	Standard non polar	33892256
Thiostatin,2TMS,isomer #1	CC(C)CC(N)C(CC(=O)S[Si](C)(C)C)O[Si](C)(C)C	2300.7	Standard polar	33892256
Thiostatin,2TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(CC(=O)S)O[Si](C)(C)C	1696.8	Semi standard non polar	33892256
Thiostatin,2TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(CC(=O)S)O[Si](C)(C)C	1732.9	Standard non polar	33892256
Thiostatin,2TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(CC(=O)S)O[Si](C)(C)C	2033.5	Standard polar	33892256
Thiostatin,2TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(O)CC(=O)S[Si](C)(C)C	1815.7	Semi standard non polar	33892256
Thiostatin,2TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(O)CC(=O)S[Si](C)(C)C	1777.2	Standard non polar	33892256
Thiostatin,2TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(O)CC(=O)S[Si](C)(C)C	2197.1	Standard polar	33892256
Thiostatin,2TMS,isomer #4	CC(C)CC(C(O)CC(=O)S)N([Si](C)(C)C)[Si](C)(C)C	1904.1	Semi standard non polar	33892256
Thiostatin,2TMS,isomer #4	CC(C)CC(C(O)CC(=O)S)N([Si](C)(C)C)[Si](C)(C)C	1808.6	Standard non polar	33892256
Thiostatin,2TMS,isomer #4	CC(C)CC(C(O)CC(=O)S)N([Si](C)(C)C)[Si](C)(C)C	2169.7	Standard polar	33892256
Thiostatin,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(CC(=O)S[Si](C)(C)C)O[Si](C)(C)C	1795.2	Semi standard non polar	33892256
Thiostatin,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(CC(=O)S[Si](C)(C)C)O[Si](C)(C)C	1870.4	Standard non polar	33892256
Thiostatin,3TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(CC(=O)S[Si](C)(C)C)O[Si](C)(C)C	1943.2	Standard polar	33892256
Thiostatin,3TMS,isomer #2	CC(C)CC(C(CC(=O)S)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1906.7	Semi standard non polar	33892256
Thiostatin,3TMS,isomer #2	CC(C)CC(C(CC(=O)S)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1885.0	Standard non polar	33892256
Thiostatin,3TMS,isomer #2	CC(C)CC(C(CC(=O)S)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2071.9	Standard polar	33892256
Thiostatin,3TMS,isomer #3	CC(C)CC(C(O)CC(=O)S[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1969.3	Semi standard non polar	33892256
Thiostatin,3TMS,isomer #3	CC(C)CC(C(O)CC(=O)S[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1915.6	Standard non polar	33892256
Thiostatin,3TMS,isomer #3	CC(C)CC(C(O)CC(=O)S[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2112.5	Standard polar	33892256
Thiostatin,4TMS,isomer #1	CC(C)CC(C(CC(=O)S[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1994.6	Semi standard non polar	33892256
Thiostatin,4TMS,isomer #1	CC(C)CC(C(CC(=O)S[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2007.1	Standard non polar	33892256
Thiostatin,4TMS,isomer #1	CC(C)CC(C(CC(=O)S[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1905.7	Standard polar	33892256
Thiostatin,2TBDMS,isomer #1	CC(C)CC(N)C(CC(=O)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2184.0	Semi standard non polar	33892256
Thiostatin,2TBDMS,isomer #1	CC(C)CC(N)C(CC(=O)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2249.1	Standard non polar	33892256
Thiostatin,2TBDMS,isomer #1	CC(C)CC(N)C(CC(=O)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2424.2	Standard polar	33892256
Thiostatin,2TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(CC(=O)S)O[Si](C)(C)C(C)(C)C	2167.4	Semi standard non polar	33892256
Thiostatin,2TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(CC(=O)S)O[Si](C)(C)C(C)(C)C	2200.5	Standard non polar	33892256
Thiostatin,2TBDMS,isomer #2	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(CC(=O)S)O[Si](C)(C)C(C)(C)C	2283.6	Standard polar	33892256
Thiostatin,2TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)CC(=O)S[Si](C)(C)C(C)(C)C	2295.5	Semi standard non polar	33892256
Thiostatin,2TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)CC(=O)S[Si](C)(C)C(C)(C)C	2227.3	Standard non polar	33892256
Thiostatin,2TBDMS,isomer #3	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)CC(=O)S[Si](C)(C)C(C)(C)C	2347.8	Standard polar	33892256
Thiostatin,2TBDMS,isomer #4	CC(C)CC(C(O)CC(=O)S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2321.6	Semi standard non polar	33892256
Thiostatin,2TBDMS,isomer #4	CC(C)CC(C(O)CC(=O)S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2256.3	Standard non polar	33892256
Thiostatin,2TBDMS,isomer #4	CC(C)CC(C(O)CC(=O)S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2353.0	Standard polar	33892256
Thiostatin,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(CC(=O)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2461.8	Semi standard non polar	33892256
Thiostatin,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(CC(=O)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2472.3	Standard non polar	33892256
Thiostatin,3TBDMS,isomer #1	CC(C)CC(N[Si](C)(C)C(C)(C)C)C(CC(=O)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2313.0	Standard polar	33892256
Thiostatin,3TBDMS,isomer #2	CC(C)CC(C(CC(=O)S)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2544.8	Semi standard non polar	33892256
Thiostatin,3TBDMS,isomer #2	CC(C)CC(C(CC(=O)S)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2527.8	Standard non polar	33892256
Thiostatin,3TBDMS,isomer #2	CC(C)CC(C(CC(=O)S)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2367.3	Standard polar	33892256
Thiostatin,3TBDMS,isomer #3	CC(C)CC(C(O)CC(=O)S[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2658.3	Semi standard non polar	33892256
Thiostatin,3TBDMS,isomer #3	CC(C)CC(C(O)CC(=O)S[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2539.7	Standard non polar	33892256
Thiostatin,3TBDMS,isomer #3	CC(C)CC(C(O)CC(=O)S[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2392.4	Standard polar	33892256
Thiostatin,4TBDMS,isomer #1	CC(C)CC(C(CC(=O)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2873.4	Semi standard non polar	33892256
Thiostatin,4TBDMS,isomer #1	CC(C)CC(C(CC(=O)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2746.9	Standard non polar	33892256
Thiostatin,4TBDMS,isomer #1	CC(C)CC(C(CC(=O)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2360.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thiostatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-053l-9200000000-03677b419545c56cddc7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiostatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiostatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiostatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiostatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiostatin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiostatin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiostatin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963722

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 Thiostatin (HMDB0259033)

MOL for HMDB0259033 (Thiostatin)

3D MOL for HMDB0259033 (Thiostatin)

3D SDF for HMDB0259033 (Thiostatin)

3D-SDF for HMDB0259033 (Thiostatin)

PDB for HMDB0259033 (Thiostatin)

3D PDB for HMDB0259033 (Thiostatin)

SMILES for HMDB0259033 (Thiostatin)

INCHI for HMDB0259033 (Thiostatin)

Structure for HMDB0259033 (Thiostatin)

3D Structure for HMDB0259033 (Thiostatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra