NP-MRD: Showing NP-Card for n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid (NP0184767)

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Record Information

Version

1.0

Created at

2022-09-03 23:59:03 UTC

Updated at

2022-09-03 23:59:03 UTC

NP-MRD ID

NP0184767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid

Description

Gonyautoxin V, also known as toxin B1, belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton. Gonyautoxin V is a very strong basic compound (based on its pKa). Outside of the human body, Gonyautoxin V has been detected, but not quantified in, mollusks. n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid is found in Pyrodinium bahamense. This could make gonyautoxin V a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307092D          

 25 27  0  0  0  0            999 V2000
    2.0003   -3.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -3.1633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -2.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -2.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    1.6291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    0.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    0.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    1.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    1.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    2.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.9462   -0.7106    4.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    0.0450    3.7798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.0036    2.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.0037    1.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.8016    0.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3463   -0.1199    0.0823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5675   -0.9513    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.2196    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -0.6161    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -1.7529    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    0.2512   -0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -0.2089   -0.1904 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7774   -1.5234    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4761    0.8223    0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332   -0.3841   -1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645    0.1541   -1.3234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    0.9851   -1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    1.6312   -2.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    2.0304   -3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.9746   -0.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    1.6863   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    0.7446   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -0.5083    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -1.1098    1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -1.2996   -1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.1537    0.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0951    0.9176    1.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -1.7404    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -1.7801    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.8467    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -1.9500   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.0702    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    1.1604   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    0.4651   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.2032   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    1.9589   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.6004   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    0.5377   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    1.2127    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -2.0659    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -1.0770   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.9223    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 25  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 17  1  0
 17 18  2  0
 17 16  1  0
 16  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 15  1  0
 12 13  2  0
 12 14  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 27  1  0
 26 27  1  1
 26 23  1  0
 26 20  1  0
 26  5  1  0
 24 40  1  0
 25 41  1  0
 22 38  1  0
 22 39  1  0
 21 36  1  0
 21 37  1  0
 18 19  1  0
 16 35  1  0
  6 30  1  1
  7 31  1  0
  7 32  1  0
 11 33  1  0
 15 34  1  0
  5 29  1  6
  4 28  1  0
  2  1  1  0
 27 42  1  0
M  END


  Mrv0541 05061307092D          

 25 27  0  0  0  0            999 V2000
    2.0003   -3.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -3.1633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -2.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -2.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    1.6291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    0.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    0.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    1.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    1.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    2.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1(O)CCN2C(=N)NC(COC(=O)NS(O)(=O)=O)C3NC(=N)NC123

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)

> <INCHI_KEY>
JKKCSFJSULZNDN-UHFFFAOYSA-N

> <FORMULA>
C10H17N7O7S

> <MOLECULAR_WEIGHT>
379.35

> <EXACT_MASS>
379.091016623

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70463810039202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purine-10,10-diol

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-5.3468242425313415

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.74643176000659

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.566744317217033

> <JCHEM_PKA_STRONGEST_BASIC>
10.154131399423234

> <JCHEM_POLAR_SURFACE_AREA>
220.19

> <JCHEM_REFRACTIVITY>
98.8286

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

> <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  O   UNK     0       3.734  -7.445   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.274  -5.905   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       3.734  -5.905   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       2.194  -5.905   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.734  -4.365   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.400  -3.595   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.066  -4.365   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.400  -2.055   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.066  -1.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.066   0.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.267   1.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.267   2.565   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.732   3.041   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -1.732   0.549   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.637   1.795   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.177   1.795   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       2.400   1.025   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.400   2.565   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.734   3.335   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       1.066   3.335   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.746   4.841   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.785   5.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.412   3.596   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.292   4.887   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.881   4.056   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4    5                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13   20   23                                             
CONECT   13   12   15                                                       
CONECT   14   11   15                                                       
CONECT   15   13   14   16                                                  
CONECT   16   15                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   12   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   12   22   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Gonyautoxin-V	HMDB
Toxin b1	HMDB
N-SulfO({10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)carboximidate	Generator
N-SulphO({10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)carboximidate	Generator
N-SulphO({10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid	Generator
Gonyautoxin V	MeSH
Gonyautoxin 5	MeSH

Chemical Formula

C₁₀H₁₇N₇O₇S

Average Mass

379.3500 Da

Monoisotopic Mass

379.09102 Da

IUPAC Name

2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purine-10,10-diol

Traditional Name

2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

CAS Registry Number

Not Available

SMILES

OC1(O)CCN2C(=N)NC(COC(=O)NS(O)(=O)=O)C3NC(=N)NC123

InChI Identifier

InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)

InChI Key

JKKCSFJSULZNDN-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
Pyrodinium bahamense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Saxitoxins, gonyautoxins, and derivatives

Sub Class

Not Available

Direct Parent

Saxitoxins, gonyautoxins, and derivatives

Alternative Parents

Substituents

Saxitoxin-gonyautoxin skeleton
Imidazopyrimidine
Alkaloid or derivatives
1,3-diazinane
Imidazolidine
Organic sulfuric acid or derivatives
Pyrrolidine
Guanidine
Organoheterocyclic compound
Carboximidamide
Carbonyl hydrate
Azacycle
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Imine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	-2.3	ALOGPS
logP	-5.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	220.19 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.83 m³·mol⁻¹	ChemAxon
Polarizability	32.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033513

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011568

KNApSAcK ID

Not Available

Chemspider ID

28567954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14917387

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid (NP0184767)

MOL for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)

3D MOL for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)

3D SDF for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)

3D-SDF for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)

PDB for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)

3D PDB for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)

SMILES for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)

INCHI for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)

Structure for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)

3D Structure for NP0184767 (n-sulfo({10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid)