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Showing metabocard for Saran (HMDB0240290)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2018-06-07 00:55:09 UTC
Update Date2022-03-07 03:18:15 UTC
HMDB IDHMDB0240290
Secondary Accession NumbersNone
Metabolite Identification
Common NameSaran
DescriptionSaran belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. Saran is considered to be a practically insoluble (in water) and relatively neutral molecule.
Structure
Data?1563892744
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240290 (Saran)


  Mrv1652306071803362D          

  8  7  0  0  0  0            999 V2000
    0.8259    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.9566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  6   1   5   2   4   7   6
M  SDI   1  4    2.0532    1.6740    2.1035    0.7298
M  SDI   1  4    0.5106    0.7522    0.4967    1.7161
M  SBL   1  2   2   7
M  SMT   1 n
M  END
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3D MOL for HMDB0240290 (Saran)

HMDB0240290
     RDKit          3D
Saran
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.5063    0.5558   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -0.6834    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.3852    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    0.4028   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.3803    2.2177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.9776    0.8338 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.3111   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    1.0062    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    0.2536   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -1.3363    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -1.2142   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    1.4712   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    0.2966    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.0809   -1.3082 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
  3  5  1  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
M  END
Download

3D SDF for HMDB0240290 (Saran)


  Mrv1652306071803362D          

  8  7  0  0  0  0            999 V2000
    0.8259    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.9566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  6   1   5   2   4   7   6
M  SDI   1  4    2.0532    1.6740    2.1035    0.7298
M  SDI   1  4    0.5106    0.7522    0.4967    1.7161
M  SBL   1  2   2   7
M  SMT   1 n
M  END
> <DATABASE_ID>
HMDB0240290

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C([H])(C)C(C)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Cl2/c1-3-4(2,5)6/h3H2,1-2H3

> <INCHI_KEY>
BSRTYNDWQXVCKR-UHFFFAOYSA-N

> <FORMULA>
(C2H2Cl2)nC2H6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.74

> <ALOGPS_LOGS>
-2.48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

$$$$
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3D-SDF for HMDB0240290 (Saran)

HMDB0240290
     RDKit          3D
Saran
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.5063    0.5558   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -0.6834    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.3852    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    0.4028   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.3803    2.2177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.9776    0.8338 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.3111   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    1.0062    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    0.2536   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -1.3363    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -1.2142   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    1.4712   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    0.2966    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.0809   -1.3082 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
  3  5  1  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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PDB for HMDB0240290 (Saran)

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  C     n     1       1.542   2.312   0.000  0.00  0.00           C+0
HETATM    2  H     n     1       1.501   3.671   0.000  0.00  0.00           H+0
HETATM    3  C   UNK     0       0.081   2.291   0.000  0.00  0.00           C+0
HETATM    4  C     n     1       3.124   2.273   0.000  0.00  0.00           C+0
HETATM    5  H     n     1       1.541   0.670   0.000  0.00  0.00           H+0
HETATM    6 Cl     n     1       3.155   0.775   0.000  0.00  0.00          Cl+0
HETATM    7 Cl     n     1       3.049   3.652   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       4.662   2.194   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    6    7    8                                             
CONECT    5    1                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0240290 (Saran)

COMPND    HMDB0240290
HETATM    1  C1  UNL     1      -1.506   0.556  -0.296  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.743  -0.683   0.044  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.627  -0.385   0.641  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.478   0.403  -0.316  1.00  0.00           C  
HETATM    5 CL1  UNL     1       0.517   0.380   2.218  1.00  0.00          CL  
HETATM    6 CL2  UNL     1       1.427  -1.978   0.834  1.00  0.00          CL  
HETATM    7  H1  UNL     1      -0.863   1.311  -0.783  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.030   1.006   0.554  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.297   0.254  -1.044  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.307  -1.336   0.716  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.532  -1.214  -0.926  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.240   1.471  -0.357  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.549   0.297   0.024  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.442  -0.081  -1.308  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    5    6
CONECT    4   12   13   14
END
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SMILES for HMDB0240290 (Saran)

[H]C([H])(C)C(C)(Cl)Cl
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INCHI for HMDB0240290 (Saran)

InChI=1S/C4H8Cl2/c1-3-4(2,5)6/h3H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical Formula(C2H2Cl2)nC2H6
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H]C([H])(C)C(C)(Cl)Cl
InChI Identifier
InChI=1S/C4H8Cl2/c1-3-4(2,5)6/h3H2,1-2H3
InChI KeyBSRTYNDWQXVCKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP2.74ALOGPS
logS-2.5ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+126.41630932474
DeepCCS[M-H]-123.55130932474
DeepCCS[M-2H]-159.56630932474
DeepCCS[M+Na]+134.54930932474
AllCCS[M+H]+126.332859911
AllCCS[M+H-H2O]+122.132859911
AllCCS[M+NH4]+130.132859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-144.032859911
AllCCS[M+HCOO]-149.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.69 minutes32390414
Predicted by Siyang on May 30, 202216.5714 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1864.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid667.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid261.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid473.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid649.7 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 Acid671.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)388.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1299.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid487.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1429.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid498.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid452.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate645.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA525.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water164.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 10V, Positive-QTOFsplash10-004i-2900000000-4112d295006aeea73b382019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 20V, Positive-QTOFsplash10-004i-1900000000-bfafbeba7158ba49362b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 40V, Positive-QTOFsplash10-022c-9300000000-f88d95826239567c6c5a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 10V, Negative-QTOFsplash10-00di-1900000000-dd63cc75764eb17b5ff92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 20V, Negative-QTOFsplash10-00di-1900000000-2a8f6f0d0c155bbb7d4e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 40V, Negative-QTOFsplash10-000i-9200000000-6ec9e2e6c2d7b793ff262019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 10V, Negative-QTOFsplash10-00di-0900000000-882975ff9d300ee947532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 20V, Negative-QTOFsplash10-00di-0900000000-882975ff9d300ee947532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 40V, Negative-QTOFsplash10-00di-0900000000-882975ff9d300ee947532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 10V, Positive-QTOFsplash10-004i-0900000000-88b8d0d496592e6e0ea12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 20V, Positive-QTOFsplash10-052f-9000000000-83e91d4cb4efa4b1af4f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saran 40V, Positive-QTOFsplash10-052g-9000000000-4971fa7256439170ee262021-09-24Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID454552
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSaran
METLIN IDNot Available
PubChem Compound521118
PDB IDNot Available
ChEBI IDNot Available
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