NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0152007)

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Record Information

Version

2.0

Created at

2022-09-02 08:24:36 UTC

Updated at

2022-09-02 08:24:36 UTC

NP-MRD ID

NP0152007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

6-(Methylthio)hexyldesulfoglucosinolate, also known as desulfoglucolesquerellin, belongs to the class of organic compounds known as desulfoglucosinolates. These are derivatives of glucosinolates which arise by removal of the sulfonate moiety. 6-(Methylthio)hexyldesulfoglucosinolate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on 6-(methylthio)hexyldesulfoglucosinolate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.6253   -1.5697   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -1.8376    1.1913 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.9410    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -0.6173   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    0.4380    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    1.7866    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.7474   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.3638    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    1.3457    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.6447   -1.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    1.7067   -1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    0.9209    1.1728 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.6493    0.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8420    0.5536    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396    0.4281    0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0602   -0.0562    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3297   -0.2128    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -0.4360   -0.7675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0053    0.1008   -1.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -0.6224   -1.5187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8352   -1.7561   -2.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -0.7367   -0.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4842   -1.0945   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363   -0.4822   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6004   -1.9474    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -2.0344   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -2.7428   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -2.1878    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.7301   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.2828   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.1349    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.5311    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    2.5877    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    2.0113   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    1.0679   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    2.7751   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.3470    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    2.0461    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    1.1205   -2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    1.4322   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648    1.4768    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    0.6512    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -1.0744    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5158    0.5429    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -1.4670   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -0.6277   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.2702   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -1.7095   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -1.4929    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -2.0213   -0.7282 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
  7  8  1  0
  8  9  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  9 10  2  0
 10 11  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 13 40  1  6
 15 41  1  6
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  1
 23 50  1  0
 11 39  1  0
M  END


  Mrv1652309022210242D          

 23 23  0  0  1  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 S   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
    5.0013   -6.1875    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
    6.4302   -6.1875    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
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   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
    9.2881   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
  9 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0152007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NO

> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3/t9-,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
RTWFLPZWHKDFBK-LPUQOGTASA-N

> <FORMULA>
C14H27NO6S2

> <MOLECULAR_WEIGHT>
369.49

> <EXACT_MASS>
369.127979941

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.50880560139439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5651671256666666

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.576111198414488

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.618817967974309

> <JCHEM_PKA_STRONGEST_BASIC>
0.9929570271446668

> <JCHEM_POLAR_SURFACE_AREA>
122.74000000000002

> <JCHEM_REFRACTIVITY>
91.0725

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.668 -11.550   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      17.338 -11.550   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+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                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
6-(Methylsulfanyl)hexyldesulfoglucosinolate	ChEBI
Desulfoglucolesquerellin	ChEBI
6-(Methylsulfanyl)hexyldesulfoglucosinolic acid	Generator
6-(Methylsulphanyl)hexyldesulphoglucosinolate	Generator
6-(Methylsulphanyl)hexyldesulphoglucosinolic acid	Generator
Desulphoglucolesquerellin	Generator
6-(Methylthio)hexyldesulfoglucosinolic acid	Generator
6-(Methylthio)hexyldesulphoglucosinolate	Generator
6-(Methylthio)hexyldesulphoglucosinolic acid	Generator

Chemical Formula

C₁₄H₂₇NO₆S₂

Average Mass

369.4900 Da

Monoisotopic Mass

369.12798 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CSCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NO

InChI Identifier

InChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3/t9-,11-,12+,13-,14+/m1/s1

InChI Key

RTWFLPZWHKDFBK-LPUQOGTASA-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
Arabidopsis thaliana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as desulfoglucosinolates. These are derivatives of glucosinolates which arise by removal of the sulfonate moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Desulfoglucosinolates

Alternative Parents

Substituents

Desulfoglucosinolate
S-glycosyl compound
Glycosyl compound
Oxane
Monothioacetal
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Polyol
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.51	ALOGPS
logP	0.57	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	0.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.07 m³·mol⁻¹	ChemAxon
Polarizability	39.51 Å³	ChemAxon
Number of Rings	1	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76962943

KEGG Compound ID

Not Available

BioCyc ID

CPDQT-417

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134160266

PDB ID

Not Available

ChEBI ID

136952

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0152007)

MOL for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0152007 ((2s,3r,4s,5s,6r)-2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol)