Hmdb loader

Showing metabocard for Isopropyl propyl disulfide (HMDB0303128)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:31:12 UTC
Update Date2021-09-23 23:31:12 UTC
HMDB IDHMDB0303128
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsopropyl propyl disulfide
DescriptionIsopropyl propyl disulfide is a member of the class of compounds known as dialkyldisulfides. Dialkyldisulfides are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Isopropyl propyl disulfide can be found in garden onion, which makes isopropyl propyl disulfide a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303128 (Isopropyl propyl disulfide)


  Mrv0541 02241221272D          

  8  7  0  0  0  0            999 V2000
    3.9039   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    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
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0303128 (Isopropyl propyl disulfide)

HMDB0303128
     RDKit          3D
Isopropyl propyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
    4.0976    0.0426    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    0.8097    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.3150   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -1.0360    0.4499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.3507   -0.7347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.5357    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.2443   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    0.9108   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.7271   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.7296   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -0.5326    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    1.9090    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.6751    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    1.1226   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.1579   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -0.5781    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572   -1.0415    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -2.3366   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -0.8268   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.0265   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    1.3916    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    1.4349   -0.4992 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0303128 (Isopropyl propyl disulfide)


  Mrv0541 02241221272D          

  8  7  0  0  0  0            999 V2000
    3.9039   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    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
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303128

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSSC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S2/c1-4-5-7-8-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
YCBVTHJPQCNICU-UHFFFAOYSA-N

> <FORMULA>
C6H14S2

> <MOLECULAR_WEIGHT>
150.305

> <EXACT_MASS>
150.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.793807345569828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(propan-2-yldisulfanyl)propane

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.9254962913333338

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.5038

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(isopropyldisulfanyl)propane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303128 (Isopropyl propyl disulfide)

HMDB0303128
     RDKit          3D
Isopropyl propyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
    4.0976    0.0426    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    0.8097    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.3150   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -1.0360    0.4499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.3507   -0.7347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.5357    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.2443   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    0.9108   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.7271   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.7296   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -0.5326    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    1.9090    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.6751    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    1.1226   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.1579   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -0.5781    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572   -1.0415    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -2.3366   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -0.8268   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.0265   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    1.3916    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    1.4349   -0.4992 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0303128 (Isopropyl propyl disulfide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       7.287  -2.667   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       5.954  -3.437   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0303128 (Isopropyl propyl disulfide)

COMPND    HMDB0303128
HETATM    1  C1  UNL     1       4.098   0.043   0.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.831   0.810   0.512  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.711   0.315  -0.372  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.801  -1.036   0.450  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.952  -1.351  -0.735  1.00  0.00           S  
HETATM    6  C4  UNL     1      -2.373  -0.536   0.019  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.619  -1.244  -0.499  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.511   0.911  -0.394  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.890  -0.727  -0.539  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.875   0.730  -0.139  1.00  0.00           H  
HETATM   11  H3  UNL     1       4.434  -0.533   1.133  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.958   1.909   0.340  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.531   0.675   1.578  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.037   1.123  -0.696  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.198  -0.158  -1.262  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.313  -0.578   1.129  1.00  0.00           H  
HETATM   17  H9  UNL     1      -4.457  -1.042   0.194  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.414  -2.337  -0.548  1.00  0.00           H  
HETATM   19  H11 UNL     1      -3.927  -0.827  -1.483  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.098   1.027  -1.340  1.00  0.00           H  
HETATM   21  H13 UNL     1      -3.150   1.392   0.388  1.00  0.00           H  
HETATM   22  H14 UNL     1      -1.553   1.435  -0.499  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6
CONECT    6    7    8   16
CONECT    7   17   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0303128 (Isopropyl propyl disulfide)

CCCSSC(C)C
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INCHI for HMDB0303128 (Isopropyl propyl disulfide)

InChI=1S/C6H14S2/c1-4-5-7-8-6(2)3/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(Propan-2-yldisulphanyl)propaneGenerator
Isopropyl propyl disulphideGenerator
Chemical FormulaC6H14S2
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC Name1-(propan-2-yldisulfanyl)propane
Traditional Name1-(isopropyldisulfanyl)propane
CAS Registry NumberNot Available
SMILES
CCCSSC(C)C
InChI Identifier
InChI=1S/C6H14S2/c1-4-5-7-8-6(2)3/h6H,4-5H2,1-3H3
InChI KeyYCBVTHJPQCNICU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • 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
logP3.47ALOGPS
logP2.93ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.5 m³·mol⁻¹ChemAxon
Polarizability17.79 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
AllCCS[M+H]+131.95732859911
AllCCS[M+H-H2O]+128.18732859911
AllCCS[M+Na]+136.47632859911
AllCCS[M+NH4]+135.46632859911
AllCCS[M-H]-141.19332859911
AllCCS[M+Na-2H]-144.66732859911
AllCCS[M+HCOO]-148.5232859911
DeepCCS[M+H]+137.28530932474
DeepCCS[M-H]-135.16430932474
DeepCCS[M-2H]-170.94130932474
DeepCCS[M+Na]+145.88830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.656 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.24 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2184.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid647.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid230.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid418.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid169.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid645.1 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 Acid687.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)150.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1277.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid581.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1393.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid468.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid400.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate538.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA562.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 10V, Positive-QTOFsplash10-0ufr-5900000000-b20f423baa726c280df52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 20V, Positive-QTOFsplash10-0a4l-9800000000-81f5f34bad7b08e3894d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 40V, Positive-QTOFsplash10-002f-9000000000-6a61ad4439fef12a63642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 10V, Negative-QTOFsplash10-052b-1900000000-b764d9c0957e4f79837b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 20V, Negative-QTOFsplash10-00b9-9100000000-06fa1cd5ef92eea00dbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 40V, Negative-QTOFsplash10-0006-9300000000-183ede5b4dcee1bd346f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 10V, Positive-QTOFsplash10-056r-9700000000-9833536bbf74568cb5dc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 20V, Positive-QTOFsplash10-004i-9000000000-9bced4ad7c35581a8da92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 40V, Positive-QTOFsplash10-004l-9000000000-fb082535438e5f2ffe122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 10V, Negative-QTOFsplash10-0002-8900000000-5469a03c8cbfd0c4f39e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 20V, Negative-QTOFsplash10-00di-9000000000-09224ab649a5dbcc08252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl propyl disulfide 40V, Negative-QTOFsplash10-00di-9000000000-5e0c71322f3668fdb3822021-10-21Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007887
KNApSAcK IDNot Available
Chemspider ID105938
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118529
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