NP-MRD: Showing NP-Card for Sulforaphane-cysteine-glycine (NP0334540)

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Record Information

Version

2.0

Created at

2024-09-10 00:06:19 UTC

Updated at

2024-09-10 00:06:19 UTC

NP-MRD ID

NP0334540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sulforaphane-cysteine-glycine

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252302382D          

 21 20  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)CCCC\N=C(/S)SCC(N)C(\O)=N\CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)

> <INCHI_KEY>
XXNFGCPBPYXDGU-UHFFFAOYNA-N

> <FORMULA>
C11H21N3O4S3

> <MOLECULAR_WEIGHT>
355.49

> <EXACT_MASS>
355.06941969

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.789828199351305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-(2-amino-1-hydroxy-3-{[(E)-(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

> <JCHEM_LOGP>
-3.846614748463866

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.694221954711935

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9359328355219034

> <JCHEM_PKA_STRONGEST_BASIC>
9.155325145819694

> <JCHEM_POLAR_SURFACE_AREA>
125.34

> <JCHEM_REFRACTIVITY>
89.4773

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-(2-amino-1-hydroxy-3-{[(E)-(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      12.003   5.390   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       8.002  -1.540   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       9.336   0.770   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   21                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3   21                                                       
CONECT    6    9   14                                                       
CONECT    7    8   20                                                       
CONECT    8    7   10   12                                                  
CONECT    9    6   15   16                                                  
CONECT   10    8   14   17                                                  
CONECT   11   13   19   20                                                  
CONECT   12    8                                                            
CONECT   13    4   11                                                       
CONECT   14    6   10                                                       
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   21                                                            
CONECT   19   11                                                            
CONECT   20    7   11                                                       
CONECT   21    1    5   18                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
Sulphoraphane-cysteine-glycine	Generator

Chemical Formula

C₁₁H₂₁N₃O₄S₃

Average Mass

355.4900 Da

Monoisotopic Mass

355.06942 Da

IUPAC Name

2-[(Z)-(2-amino-1-hydroxy-3-{[(E)-(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

Traditional Name

[(Z)-(2-amino-1-hydroxy-3-{[(E)-(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CS(=O)CCCC\N=C(/S)SCC(N)C(\O)=N\CC(O)=O

InChI Identifier

InChI=1/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)

InChI Key

XXNFGCPBPYXDGU-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Dithiocarbamic acid ester
Amino acid or derivatives
Carboxamide group
Amino acid
Sulfoxide
Secondary carboxylic acid amide
Carboxylic acid
Sulfenyl compound
Sulfinyl compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-3.8	ChemAxon
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	9.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.34 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	89.48 m³·mol⁻¹	ChemAxon
Polarizability	36.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Konic-Ristic A, Srdic-Rajic T, Kardum N, Aleksic-Velickovic V, Kroon PA, Hollands WJ, Needs PW, Boyko N, Hayran O, Jorjadze M, Glibetic M: Effects of bioactive-rich extracts of pomegranate, persimmon, nettle, dill, kale and Sideritis and isolated bioactives on arachidonic acid induced markers of platelet activation and aggregation. J Sci Food Agric. 2013 Nov;93(14):3581-7. doi: 10.1002/jsfa.6328. Epub 2013 Sep 4. [PubMed:23900938 ]

Showing NP-Card for Sulforaphane-cysteine-glycine (NP0334540)

MOL for NP0334540 (Sulforaphane-cysteine-glycine)

3D MOL for NP0334540 (Sulforaphane-cysteine-glycine)

3D SDF for NP0334540 (Sulforaphane-cysteine-glycine)

3D-SDF for NP0334540 (Sulforaphane-cysteine-glycine)

PDB for NP0334540 (Sulforaphane-cysteine-glycine)

3D PDB for NP0334540 (Sulforaphane-cysteine-glycine)

SMILES for NP0334540 (Sulforaphane-cysteine-glycine)

INCHI for NP0334540 (Sulforaphane-cysteine-glycine)

Structure for NP0334540 (Sulforaphane-cysteine-glycine)

3D Structure for NP0334540 (Sulforaphane-cysteine-glycine)