NP-MRD: Showing NP-Card for {6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid (NP0261342)

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Record Information

Version

2.0

Created at

2022-09-08 03:45:42 UTC

Updated at

2022-09-08 03:45:42 UTC

NP-MRD ID

NP0261342

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid

Description

{6-Hydroxy-5a,9-dimethyl-2-oxo-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-3-yl}methanesulfonic acid belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. {6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid is found in Saussurea costus. {6-Hydroxy-5a,9-dimethyl-2-oxo-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-3-yl}methanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.1958   -2.3541   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -0.8957   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.5121   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    0.9381   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    1.1633    0.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9393    0.0909    1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    1.0922    0.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1351    2.4978   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.8963    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    0.9331    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    0.3731   -0.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3290   -0.6743   -0.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5687   -0.0647    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -1.2492    0.2231 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6061   -2.3260    1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -1.8878   -1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -0.4670    0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.5734    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -2.1984    1.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -1.5756    0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.6216   -0.7972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2614    0.0486   -0.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1528   -2.6398   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -2.4645   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -2.9651   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -1.1324   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    1.6060   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    1.1021    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    2.1332    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -0.5718    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    3.2121    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    2.6994   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    2.5148   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    1.7725    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.0318    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    0.3449    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    1.9411    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.0826   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786   -1.1602   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    0.3885    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833    0.7423   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5312    0.2581    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.0607   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.5952   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18 12  1  0
 12 13  1  0
 13 14  1  0
 14 17  1  0
 14 15  2  0
 14 16  2  0
 21 22  1  0
 22  2  1  0
 22  7  1  0
 12 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 21 43  1  6
 12 39  1  6
 13 40  1  0
 13 41  1  0
 17 42  1  0
 22 44  1  6
M  END


  Mrv1533004241502502D          

 22 24  0  0  0  0            999 V2000
    2.2089   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978    0.9726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    1.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
  2 22  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC(O)C2(C)CCC3C(OC(=O)C3CS(O)(=O)=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O6S/c1-8-3-4-11(16)15(2)6-5-9-10(7-22(18,19)20)14(17)21-13(9)12(8)15/h3,9-13,16H,4-7H2,1-2H3,(H,18,19,20)

> <INCHI_KEY>
MXDYUQKBEOVZSA-UHFFFAOYSA-N

> <FORMULA>
C15H22O6S

> <MOLECULAR_WEIGHT>
330.4

> <EXACT_MASS>
330.113709602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23905399634326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6-hydroxy-5a,9-dimethyl-2-oxo-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-3-yl}methanesulfonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
0.4351511709999988

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.625842825071686

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.776848388331195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.962456351883988

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
79.07369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-hydroxy-5a,9-dimethyl-2-oxo-3H,3aH,4H,5H,6H,7H,9aH,9bH-naphtho[1,2-b]furan-3-yl}methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.123  -4.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.395  -2.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.856  -2.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.128  -1.492   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.939  -0.183   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.211   1.174   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.479  -0.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.751   1.126   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.290   1.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.829   1.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.557  -0.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.746  -1.636   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.740  -2.812   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.166  -2.230   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.475  -3.041   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.053  -0.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.229   0.300   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       8.956   1.816   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       8.683   3.331   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.471   2.089   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.440   1.543   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.207  -1.588   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   22                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   12    2    7                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Value	Source
{6-hydroxy-5a,9-dimethyl-2-oxo-2H,3H,3ah,4H,5H,5ah,6H,7H,9ah,9BH-naphtho[1,2-b]furan-3-yl}methanesulfonate	Generator
{6-hydroxy-5a,9-dimethyl-2-oxo-2H,3H,3ah,4H,5H,5ah,6H,7H,9ah,9BH-naphtho[1,2-b]furan-3-yl}methanesulphonate	Generator
{6-hydroxy-5a,9-dimethyl-2-oxo-2H,3H,3ah,4H,5H,5ah,6H,7H,9ah,9BH-naphtho[1,2-b]furan-3-yl}methanesulphonic acid	Generator

Chemical Formula

C₁₅H₂₂O₆S

Average Mass

330.4000 Da

Monoisotopic Mass

330.11371 Da

IUPAC Name

{6-hydroxy-5a,9-dimethyl-2-oxo-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-3-yl}methanesulfonic acid

Traditional Name

{6-hydroxy-5a,9-dimethyl-2-oxo-3H,3aH,4H,5H,6H,7H,9aH,9bH-naphtho[1,2-b]furan-3-yl}methanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=CCC(O)C2(C)CCC3C(OC(=O)C3CS(O)(=O)=O)C12

InChI Identifier

InChI=1S/C15H22O6S/c1-8-3-4-11(16)15(2)6-5-9-10(7-22(18,19)20)14(17)21-13(9)12(8)15/h3,9-13,16H,4-7H2,1-2H3,(H,18,19,20)

InChI Key

MXDYUQKBEOVZSA-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
Saussurea costus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Sesquiterpenoid
Naphthofuran
Gamma butyrolactone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tetrahydrofuran
Alkanesulfonic acid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-0.71	ALOGPS
logP	0.44	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-0.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.07 m³·mol⁻¹	ChemAxon
Polarizability	33.24 Å³	ChemAxon
Number of Rings	3	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

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

72979508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid (NP0261342)

MOL for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)

3D MOL for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)

3D SDF for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)

3D-SDF for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)

PDB for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)

3D PDB for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)

SMILES for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)

INCHI for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)

Structure for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)

3D Structure for NP0261342 ({6-hydroxy-5a,9-dimethyl-2-oxo-3h,3ah,4h,5h,6h,7h,9ah,9bh-naphtho[1,2-b]furan-3-yl}methanesulfonic acid)