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Showing metabocard for Sulforaphane (HMDB0005792)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-01-22 21:33:44 UTC
Update Date2023-02-21 17:17:07 UTC
HMDB IDHMDB0005792
Secondary Accession Numbers
  • HMDB05792
Metabolite Identification
Common NameSulforaphane
DescriptionSulforaphane (SFN) is the most characterized isothiocyanate. SFN has received a great deal of attention because of its ability to simultaneously modulate multiple cellular targets involved in cancer development, including: (i) DNA protection by modulating carcinogen-metabolizing enzymes and blocking the action of mutagens; (ii) inhibition of cell proliferation and induction of apoptosis, thereby retarding or eliminating clonal expansion of initiated, transformed, and/or neoplastic cells; (iii) inhibition of neoangiogenesis, progression of benign tumors to malignant tumors, and metastasis formation. SFN is therefore able to prevent, delay, or reverse preneoplastic lesions, as well as to act on cancer cells as a therapeutic agent. Taking into account this evidence and its favorable toxicological profile, SFN can be viewed as a conceptually promising agent in cancer prevention and/or therapy. SFN is the hydrolysis product of glucoraphanin, particularly high in the young sprouts of broccoli and cauliflower. SFN can also be obtained by eating cruciferous vegetables such as brussel sprouts, broccoli, cauliflower, bok choy, kale, collards, arugula, broccoli sprouts, chinese broccoli, broccoli raab, kohlrabi, mustard, turnip, radish, watercress and cabbage (PMID:17134937 ).
Structure
Data?1676999827
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0005792 (Sulforaphane)


  Mrv1652305271900292D          

 10  9  0  0  0  0            999 V2000
    9.7991   -9.0820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5136   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280   -8.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9425   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570   -8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0859   -8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004   -8.6695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5149   -8.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004   -9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0005792 (Sulforaphane)

HMDB0005792
     RDKit          3D
Sulforaphane
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.5517    0.7832    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.5850    0.6229 S   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0127   -1.8020   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -0.1489   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -1.2853    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -1.0321   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.1726    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.4935   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    1.6330   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    3.0695   -0.2629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    1.1664   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    0.4714    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    1.5890    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.7686    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.1118   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -2.2441   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -1.3707    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.9254   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -1.9380   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.0083    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.0641   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

3D SDF for HMDB0005792 (Sulforaphane)


  Mrv1652305271900292D          

 10  9  0  0  0  0            999 V2000
    9.7991   -9.0820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5136   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280   -8.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9425   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570   -8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714   -8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0859   -8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004   -8.6695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5149   -8.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004   -9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005792

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

> <INCHI_KEY>
SUVMJBTUFCVSAD-UHFFFAOYSA-N

> <FORMULA>
C6H11NOS2

> <MOLECULAR_WEIGHT>
177.288

> <EXACT_MASS>
177.028205359

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.108731790879084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-4-methanesulfinylbutane

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.21977109100000025

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6321878230660762

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
49.567699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulforaphane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0005792 (Sulforaphane)

HMDB0005792
     RDKit          3D
Sulforaphane
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.5517    0.7832    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.5850    0.6229 S   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0127   -1.8020   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -0.1489   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -1.2853    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -1.0321   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.1726    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.4935   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    1.6330   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    3.0695   -0.2629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    1.1664   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    0.4714    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    1.5890    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.7686    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.1118   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -2.2441   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -1.3707    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.9254   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -1.9380   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.0083    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.0641   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0005792 (Sulforaphane)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  S   UNK     0      18.292 -16.953   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      19.625 -16.183   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      20.959 -15.413   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      22.293 -16.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.626 -15.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.960 -16.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.294 -15.413   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      27.627 -16.183   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      28.961 -15.413   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.627 -17.723   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0005792 (Sulforaphane)

COMPND    HMDB0005792
HETATM    1  C1  UNL     1      -3.552   0.783   0.381  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.426  -0.585   0.623  1.00  0.00           S  
HETATM    3  O1  UNL     1      -3.013  -1.802  -0.109  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.841  -0.149  -0.123  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.115  -1.285   0.071  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.480  -1.032  -0.522  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.066   0.173   0.131  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.395   0.493  -0.376  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.859   1.633  -0.044  1.00  0.00           C  
HETATM   10  S2  UNL     1       4.600   3.070  -0.263  1.00  0.00           S  
HETATM   11  H1  UNL     1      -3.449   1.166  -0.668  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.603   0.471   0.588  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.248   1.589   1.080  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.490   0.769   0.396  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.935   0.112  -1.189  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.302  -2.244  -0.277  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.285  -1.371   1.185  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.393  -0.925  -1.621  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.084  -1.938  -0.342  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.144   0.008   1.212  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.438   1.064  -0.136  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9    9
CONECT    9   10   10
END
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SMILES for HMDB0005792 (Sulforaphane)

CS(=O)CCCCN=C=S
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INCHI for HMDB0005792 (Sulforaphane)

InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
SulforafanChEBI
SulphorafanGenerator
SulphoraphaneGenerator
(R)-SulphoraphaneHMDB
1-Isothiocyanato-4-methylsulphinylbutaneHMDB
MethylsulfoxybutylisothiocyanateHMDB
4-Methylsulphinylbutyl glucosinolateHMDB
Chemical FormulaC6H11NOS2
Average Molecular Weight177.288
Monoisotopic Molecular Weight177.028205359
IUPAC Name1-isothiocyanato-4-methanesulfinylbutane
Traditional Namesulforaphane
CAS Registry Number4478-93-7
SMILES
CS(=O)CCCCN=C=S
InChI Identifier
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
InChI KeySUVMJBTUFCVSAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Sulfoxide
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfinyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point368.00 to 369.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility13820 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.407 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.55 g/LALOGPS
logP1.24ALOGPS
logP0.22ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.57 m³·mol⁻¹ChemAxon
Polarizability19.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.36431661259
DarkChem[M-H]-132.78131661259
DeepCCS[M+H]+135.12430932474
DeepCCS[M-H]-132.89230932474
DeepCCS[M-2H]-168.71530932474
DeepCCS[M+Na]+143.70930932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+133.532859911
AllCCS[M+NH4]+140.732859911
AllCCS[M+Na]+141.732859911
AllCCS[M-H]-140.832859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-145.932859911

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, 2022.3.65 minutes32390414
Predicted by Siyang on May 30, 20228.7645 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.52 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid71.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid929.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid301.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid110.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid251.2 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 Acid306.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)326.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid693.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid209.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid888.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid232.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate599.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA305.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water108.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulforaphaneCS(=O)CCCCN=C=S2345.1Standard polar33892256
SulforaphaneCS(=O)CCCCN=C=S1567.4Standard non polar33892256
SulforaphaneCS(=O)CCCCN=C=S1528.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulforaphane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9200000000-13bb34bfb5f98523f06e2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulforaphane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-03k9-4900000000-742108ad95fbe3ca0e612012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane LC-ESI-QTOF , positive-QTOFsplash10-03k9-4900000000-742108ad95fbe3ca0e612017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-014i-9000000000-7966b27346fb428d53ee2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-03fr-0900000000-af73321f81bddaf436122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-03di-0900000000-f0da4b16134ff4652c8d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-014j-2900000000-fdc05deaaf8a3bb325352021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-03di-0900000000-225c7e29256c6a4934d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-00di-9000000000-73be15346a4e5144e2612021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-03di-0900000000-f3f4885c993126477f132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-00di-9300000000-deedc73726d227f19f412021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-00di-9200000000-260a6d9d8aeff3f77df42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-03di-0900000000-0b0b8e45874beab607cf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-03di-0900000000-b2800c3f60c7b563bc5b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-03k9-6900000000-7b9f717a8d3956572b8d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Negative-QTOFsplash10-03di-0900000000-45a381b14aea32f3e7c82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 35V, Positive-QTOFsplash10-0229-9400000000-4c01aaa0876fd3eca2792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-03di-0900000000-9f7a884add20d9d6db312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-0400-2900000000-3de54c87b48257b9e4752021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulforaphane 6V, Positive-QTOFsplash10-03di-2900000000-213ad1b19418d48286a32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane 10V, Positive-QTOFsplash10-004i-1900000000-0c6d5f2ee2aaf86465462017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane 20V, Positive-QTOFsplash10-016r-3900000000-068b539328d9244f017d2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane 40V, Positive-QTOFsplash10-0a4i-9100000000-96f75c1a46ae1959b3052017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane 10V, Negative-QTOFsplash10-03fr-9500000000-2be1c78cc874ea6f663a2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane 20V, Negative-QTOFsplash10-03di-9000000000-43a3325cb22657f00fbd2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforaphane 40V, Negative-QTOFsplash10-08fr-9000000000-377cf68733d05500349a2017-06-28Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)2021-10-10Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.54 +/- 0.11 uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012609
KNApSAcK IDC00050239
Chemspider ID5157
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulforaphane
METLIN IDNot Available
PubChem Compound5350
PDB IDNot Available
ChEBI ID47807
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120281
References
Synthesis ReferenceIori R; Bernardi R; Gueyrard D; Rollin P; Palmieri S Formation of glucoraphanin by chemoselective oxidation of natural glucoerucin: a chemoenzymatic route to sulforaphane. Bioorganic & medicinal chemistry letters (1999), 9(7), 1047-8.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Fimognari C, Hrelia P: Sulforaphane as a promising molecule for fighting cancer. Mutat Res. 2007 May-Jun;635(2-3):90-104. Epub 2006 Nov 28. [PubMed:17134937 ]