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Showing metabocard for Carbonothioic O,S-acid (HMDB0249640)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:20:39 UTC
Update Date2021-09-26 23:00:39 UTC
HMDB IDHMDB0249640
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarbonothioic O,S-acid
DescriptionCarbonothioic O,S-acid, also known as [co(OH)(SH)] or HO-CO-SH, belongs to the class of organic compounds known as organic thiocarbonic acid derivatives. These are organic compounds containing the thiocarbonic acid structure or a derivative thereof. Based on a literature review very few articles have been published on Carbonothioic O,S-acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbonothioic o,s-acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbonothioic O,S-acid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249640 (Carbonothioic O,S-acid)


  Mrv1652309112108202D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for HMDB0249640 (Carbonothioic O,S-acid)

HMDB0249640
     RDKit          3D
Carbonothioic O,S-acid
  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.2990   -1.2074   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -0.3954   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.9664   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -0.9481   -0.4233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    1.4285   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    0.1560   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  END
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3D SDF for HMDB0249640 (Carbonothioic O,S-acid)


  Mrv1652309112108202D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249640

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(S)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O2S/c2-1(3)4/h4H,(H,2,3)

> <INCHI_KEY>
HDFRDWFLWVCOGP-UHFFFAOYSA-N

> <FORMULA>
CH2O2S

> <MOLECULAR_WEIGHT>
78.09

> <EXACT_MASS>
77.977550478

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
6.174977127808946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfanylformic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.7635657186666666

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.695938772436241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.023197460686552

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
15.912

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ho-co-sh

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249640 (Carbonothioic O,S-acid)

HMDB0249640
     RDKit          3D
Carbonothioic O,S-acid
  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.2990   -1.2074   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -0.3954   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.9664   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -0.9481   -0.4233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    1.4285   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    0.1560   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  END
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PDB for HMDB0249640 (Carbonothioic O,S-acid)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0249640 (Carbonothioic O,S-acid)

COMPND    HMDB0249640
HETATM    1  O1  UNL     1      -1.299  -1.207  -0.100  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.346  -0.395  -0.179  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.617   0.966  -0.072  1.00  0.00           O  
HETATM    4  S1  UNL     1       1.330  -0.948  -0.423  1.00  0.00           S  
HETATM    5  H1  UNL     1      -1.223   1.428  -0.747  1.00  0.00           H  
HETATM    6  H2  UNL     1       2.155   0.156  -0.706  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    5
CONECT    4    6
END
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SMILES for HMDB0249640 (Carbonothioic O,S-acid)

OC(S)=O
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INCHI for HMDB0249640 (Carbonothioic O,S-acid)

InChI=1S/CH2O2S/c2-1(3)4/h4H,(H,2,3)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
[CO(OH)(SH)]ChEBI
HO-CO-SHChEBI
Chemical FormulaCH2O2S
Average Molecular Weight78.09
Monoisotopic Molecular Weight77.977550478
IUPAC Namesulfanylformic acid
Traditional Nameho-co-sh
CAS Registry NumberNot Available
SMILES
OC(S)=O
InChI Identifier
InChI=1S/CH2O2S/c2-1(3)4/h4H,(H,2,3)
InChI KeyHDFRDWFLWVCOGP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic thiocarbonic acid derivatives. These are organic compounds containing the thiocarbonic acid structure or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocarbonyl compounds
Sub ClassOrganic thiocarbonic acid derivatives
Direct ParentOrganic thiocarbonic acid derivatives
Alternative Parents
Substituents
  • Thiocarbonic acid derivative
  • Carbonic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.61ALOGPS
logP0.76ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)3.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.91 m³·mol⁻¹ChemAxon
Polarizability6.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.00630932474
DeepCCS[M-H]-119.18330932474
DeepCCS[M-2H]-154.56330932474
DeepCCS[M+Na]+128.47630932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.432859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-151.032859911
AllCCS[M+HCOO]-158.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.694 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1344.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid463.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid171.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid355.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid191.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid356.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid473.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)834.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid778.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid121.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid967.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid307.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid410.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate798.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA366.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water313.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Carbonothioic O,S-acidOC(S)=O1854.0Standard polar33892256
Carbonothioic O,S-acidOC(S)=O874.1Standard non polar33892256
Carbonothioic O,S-acidOC(S)=O914.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carbonothioic O,S-acid,2TMS,isomer #1C[Si](C)(C)OC(=O)S[Si](C)(C)C1099.9Semi standard non polar33892256
Carbonothioic O,S-acid,2TMS,isomer #1C[Si](C)(C)OC(=O)S[Si](C)(C)C1047.8Standard non polar33892256
Carbonothioic O,S-acid,2TMS,isomer #1C[Si](C)(C)OC(=O)S[Si](C)(C)C1102.9Standard polar33892256
Carbonothioic O,S-acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)S[Si](C)(C)C(C)(C)C1538.8Semi standard non polar33892256
Carbonothioic O,S-acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)S[Si](C)(C)C(C)(C)C1499.3Standard non polar33892256
Carbonothioic O,S-acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)S[Si](C)(C)C(C)(C)C1427.6Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID105319
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound117859
PDB IDNot Available
ChEBI ID36959
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]