NP-MRD: Showing NP-Card for 6-Methylsulfinylhexyl isothiocyanate (NP0138440)

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Record Information

Version

1.0

Created at

2022-06-29 17:29:41 UTC

Updated at

2022-06-29 17:29:41 UTC

NP-MRD ID

NP0138440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Methylsulfinylhexyl isothiocyanate

Description

N-cis-Feruloyltyramine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. N-cis-Feruloyltyramine is a strong basic compound (based on its pKa). Outside of the human body, N-cis-Feruloyltyramine is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers, red bell peppers, and pepper (c. Annuum) and in a lower concentration in orange bell peppers and green bell peppers. N-cis-Feruloyltyramine has also been detected, but not quantified in, a few different foods, such as cherimoya, herbs and spices, and italian sweet red peppers. 6-Methylsulfinylhexyl isothiocyanate is found in Hesperis matronalis, Leptosphaeria maculans and Sabia japonica. This could make N-cis-feruloyltyramine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.7969    1.5525   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    0.2303   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -0.7798   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.4746    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.4144    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -1.2645    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -0.3363    2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    0.7744    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    1.7168    2.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    1.0251    0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    2.1798   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    1.7258   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.9699   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -0.3921   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -1.0566   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -0.4005   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742   -1.0778    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942    0.9683   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.6549   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -2.7337    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -3.0385   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -2.0674   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.3310   -2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    2.2057   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    1.8993   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.7020    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    0.5540    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -2.0648    3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -0.4299    3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    2.6164    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    2.7291   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    2.8957    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    2.5665   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    1.0384   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -0.9287   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -2.1414   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -1.4520   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    1.4687   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    2.7122   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -3.5182    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -4.0549   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -3.2285   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 22  2  0
 22 23  1  0
 22 21  1  0
 21 20  2  0
 20  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5  4  2  0
  4  3  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 42  1  0
 21 41  1  0
 20 40  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
  4 27  1  0
M  END


  Mrv0541 05061309062D          

 23 24  0  0  0  0            999 V2000
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 11 10  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23  1  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C/C(/O)=N/CCC2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5-

> <INCHI_KEY>
NPNNKDMSXVRADT-UITAMQMPSA-N

> <FORMULA>
C18H19NO4

> <MOLECULAR_WEIGHT>
313.3478

> <EXACT_MASS>
313.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.822034820731396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propa-2-enimidic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.620756252333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.386374784984497

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.58430193677384

> <JCHEM_PKA_STRONGEST_BASIC>
4.850258367533686

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
90.09309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propa-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -14.671 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -14.671 -14.630   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    6   13                                                       
CONECT    3    7   13                                                       
CONECT    4    8   14                                                       
CONECT    5    9   14                                                       
CONECT    6    2   15                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   18                                                       
CONECT   10   11   13                                                       
CONECT   11   10   19                                                       
CONECT   12   14   17                                                       
CONECT   13    2    3   10                                                  
CONECT   14    4    5   12                                                  
CONECT   15    6    7   20                                                  
CONECT   16    8   17   21                                                  
CONECT   17   12   16   23                                                  
CONECT   18    9   19   22                                                  
CONECT   19   11   18                                                       
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   18                                                            
CONECT   23    1   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
cis-N-Feruloyltyramine	HMDB
N-cis-Feruloyl tyramine	HMDB
(2Z)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidate	Generator

Chemical Formula

C₈H₁₅NOS₂

Average Mass

205.3410 Da

Monoisotopic Mass

205.05951 Da

IUPAC Name

(Z,2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propa-2-enimidic acid

Traditional Name

(Z,2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propa-2-enimidic acid

CAS Registry Number

4430-35-7

SMILES

CS(=O)CCCCCCN=C=S

InChI Identifier

InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3

InChI Key

XQZVZULJKVALRI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hesperis matronalis	LOTUS Database	35616633
Leptosphaeria maculans	LOTUS Database	35616633
Sabia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.12	ALOGPS
logP	3.62	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	4.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.09 m³·mol⁻¹	ChemAxon
Polarizability	33.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036381

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015259

KNApSAcK ID

C00025324

Chemspider ID

4944914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-Methylsulfinylhexyl isothiocyanate (NP0138440)

MOL for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)

3D MOL for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)

3D SDF for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)

3D-SDF for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)

PDB for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)

3D PDB for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)

SMILES for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)

INCHI for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)

Structure for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)

3D Structure for NP0138440 (6-Methylsulfinylhexyl isothiocyanate)