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Showing metabocard for Cyclic sulfur S8 (HMDB0302183)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:19:50 UTC
Update Date2021-09-23 15:19:50 UTC
HMDB IDHMDB0302183
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclic sulfur S8
DescriptionSulfur, also known as octasulphur or s8, is a member of the class of compounds known as other non-metal sulfides. Other non-metal sulfides are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals. Sulfur can be found in soft-necked garlic, which makes sulfur a potential biomarker for the consumption of this food product. Though sometimes found in pure, native form, sulfur usually occurs as sulfide and sulfate minerals. Being abundant in native form, sulfur was known in ancient times, being mentioned for its uses in ancient India, ancient Greece, China, and Egypt. In the Bible, sulfur is called brimstone. Today, almost all elemental sulfur is produced as a byproduct of removing sulfur-containing contaminants from natural gas and petroleum. The greatest commercial use of the element is the production of sulfuric acid for sulfate and phosphate fertilizers, and other chemical processes. The element sulfur is used in matches, insecticides, and fungicides. Many sulfur compounds are odoriferous, and the smells of odorized natural gas, skunk scent, grapefruit, and garlic are due to organosulfur compounds. Hydrogen sulfide gives the characteristic odor to rotting eggs and other biological processes . Sulfur acts as a keratolytic agent and also it has antibacterial activity. It also kills fungi, scabies mites and other parasites. Precipitated sulfur and colloidal sulfur are used, in form of lotions, creams, powders, soaps, and bath additives, for the treatment of acne vulgaris, acne rosacea, and seborrhoeic dermatitis (DrugBank).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302183 (Cyclic sulfur S8)


  Mrv0541 05041409542D          

  8  8  0  0  0  0            999 V2000
    1.7581    1.1747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0302183 (Cyclic sulfur S8)

HMDB0302183
     RDKit          3D
Cyclic sulfur S8
  8  8  0  0  0  0  0  0  0  0999 V2000
    0.7335   -1.5914   -0.6535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -2.1628    0.5770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -1.0394    0.1296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    1.0151    0.5903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    1.7460   -0.4770 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    2.0701    0.9148 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    1.0426    0.4191 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.0802    0.6155 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
M  END
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3D SDF for HMDB0302183 (Cyclic sulfur S8)


  Mrv0541 05041409542D          

  8  8  0  0  0  0            999 V2000
    1.7581    1.1747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302183

> <DATABASE_NAME>
hmdb

> <SMILES>
S1SSSSSSS1

> <INCHI_IDENTIFIER>
InChI=1S/S8/c1-2-4-6-8-7-5-3-1

> <INCHI_KEY>
JLQNHALFVCURHW-UHFFFAOYSA-N

> <FORMULA>
S8

> <MOLECULAR_WEIGHT>
256.52

> <EXACT_MASS>
255.77656552

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.395357370526924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octathiocane

> <JCHEM_LOGP>
4.755188349333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
46.0464

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cyclooctasulfur

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302183 (Cyclic sulfur S8)

HMDB0302183
     RDKit          3D
Cyclic sulfur S8
  8  8  0  0  0  0  0  0  0  0999 V2000
    0.7335   -1.5914   -0.6535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -2.1628    0.5770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -1.0394    0.1296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    1.0151    0.5903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    1.7460   -0.4770 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    2.0701    0.9148 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    1.0426    0.4191 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.0802    0.6155 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
M  END
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PDB for HMDB0302183 (Cyclic sulfur S8)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0302183 (Cyclic sulfur S8)

COMPND    HMDB0302183
HETATM    1  S1  UNL     1       0.734  -1.591  -0.654  1.00  0.00           S  
HETATM    2  S2  UNL     1      -0.894  -2.163   0.577  1.00  0.00           S  
HETATM    3  S3  UNL     1      -2.629  -1.039   0.130  1.00  0.00           S  
HETATM    4  S4  UNL     1      -2.399   1.015   0.590  1.00  0.00           S  
HETATM    5  S5  UNL     1      -0.691   1.746  -0.477  1.00  0.00           S  
HETATM    6  S6  UNL     1       0.859   2.070   0.915  1.00  0.00           S  
HETATM    7  S7  UNL     1       2.634   1.043   0.419  1.00  0.00           S  
HETATM    8  S8  UNL     1       2.386  -1.080   0.615  1.00  0.00           S  
CONECT    1    2    8
CONECT    2    3
CONECT    3    4
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8
END
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SMILES for HMDB0302183 (Cyclic sulfur S8)

S1SSSSSSS1
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INCHI for HMDB0302183 (Cyclic sulfur S8)

InChI=1S/S8/c1-2-4-6-8-7-5-3-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S8ChEBI
OctasulphurGenerator
CyclooctasulfurMeSH
OctasulfurChEBI
Cyclic sulphur S8Generator
Chemical FormulaS8
Average Molecular Weight256.52
Monoisotopic Molecular Weight255.77656552
IUPAC Nameoctathiocane
Traditional Namecyclooctasulfur
CAS Registry NumberNot Available
SMILES
S1SSSSSSS1
InChI Identifier
InChI=1S/S8/c1-2-4-6-8-7-5-3-1
InChI KeyJLQNHALFVCURHW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal sulfides
Direct ParentOther non-metal sulfides
Alternative Parents
Substituents
  • Other non-metal sulfide
  • Inorganic sulfide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP4.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.05 m³·mol⁻¹ChemAxon
Polarizability20.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.2832859911
AllCCS[M+H-H2O]+132.73432859911
AllCCS[M+Na]+140.52132859911
AllCCS[M+NH4]+139.57332859911
AllCCS[M-H]-112.8532859911
AllCCS[M+Na-2H]-114.7632859911
AllCCS[M+HCOO]-116.90232859911
DeepCCS[M+H]+135.08230932474
DeepCCS[M-H]-133.03430932474
DeepCCS[M-2H]-168.63430932474
DeepCCS[M+Na]+143.2230932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cyclic sulfur S8 EI-B (Non-derivatized)splash10-08fr-8970000000-05d363b8af247651039a2017-09-12HMDB team, MONA, MassBankView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclic sulfur S8 10V, Positive-QTOFsplash10-0a4i-0090000000-1d692d9ccb1fb6fe08a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclic sulfur S8 20V, Positive-QTOFsplash10-0a4i-0090000000-1d692d9ccb1fb6fe08a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclic sulfur S8 40V, Positive-QTOFsplash10-0a4i-0090000000-1d692d9ccb1fb6fe08a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclic sulfur S8 10V, Negative-QTOFsplash10-0udi-0090000000-31601b28bdf368d9b1272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclic sulfur S8 20V, Negative-QTOFsplash10-0udi-0090000000-31601b28bdf368d9b1272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclic sulfur S8 40V, Negative-QTOFsplash10-0udi-0090000000-31601b28bdf368d9b1272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclic sulfur S8 10V, Positive-QTOFsplash10-0a4i-0090000000-5e0dcebcbc1a6d88d7612021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclic sulfur S8 20V, Positive-QTOFsplash10-0a4i-0090000000-5e0dcebcbc1a6d88d7612021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclic sulfur S8 40V, Positive-QTOFsplash10-0a4i-0090000000-5e0dcebcbc1a6d88d7612021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09353
Phenol Explorer Compound IDNot Available
FooDB IDFDB003583
KNApSAcK IDNot Available
Chemspider ID59726
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctasulfur
METLIN IDNot Available
PubChem Compound66348
PDB IDNot Available
ChEBI ID29385
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 ReferencesNot Available