1.0 2010-04-08 22:09:42 UTC 2019-11-26 03:05:05 UTC FDB011563 Protogonyautoxin 3 From Gonyaulax and Protogonyaulax subspecies Protogonyautoxin 3 is found in mollusks. C3a anaphylatoxin Protogonyautoxin 3 Toxin C3 Toxin PX3 C10H17N7O12S2 491.412 491.037660423 [5,10,10-trihydroxy-2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid [5,10,10-trihydroxy-2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-hexahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid 89614-45-9 ON1C(COC(=O)NS(O)(=O)=O)C2NC(=N)NC22N(CC(OS(O)(=O)=O)C2(O)O)C1=N InChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27) HUDHMIUZDXZZRC-UHFFFAOYSA-N 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. Saxitoxins, gonyautoxins, and derivatives Organic compounds Phenylpropanoids and polyketides Saxitoxins, gonyautoxins, and derivatives Aliphatic heteropolycyclic compounds Alkaloids and derivatives Alkyl sulfates Azacyclic compounds Carbonyl hydrates Carboximidamides Diazinanes Hydrocarbon derivatives Imidazolidines Imidazopyrimidines Imines N-hydroxyguanidines Organic oxides Organopnictogen compounds Polyols Pyrrolidines Sulfuric acid monoesters 1,3-diazinane Aliphatic heteropolycyclic compound Alkaloid or derivatives Alkyl sulfate Azacycle Carbonyl hydrate Carboximidamide Guanidine Hydrocarbon derivative Imidazolidine Imidazopyrimidine Imine N-hydroxyguanidine Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Pyrrolidine Saxitoxin-gonyautoxin skeleton Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -2.65 ALOGPS logs -2.54 ALOGPS solubility 1.43e+00 g/l ALOGPS logp -4.4 ChemAxon pka_strongest_acidic -2.1 ChemAxon pka_strongest_basic 9.4 ChemAxon iupac [5,10,10-trihydroxy-2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid ChemAxon average_mass 491.412 ChemAxon mono_mass 491.037660423 ChemAxon smiles ON1C(COC(=O)NS(O)(=O)=O)C2NC(=N)NC22N(CC(OS(O)(=O)=O)C2(O)O)C1=N ChemAxon formula C10H17N7O12S2 ChemAxon inchi InChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27) ChemAxon inchikey HUDHMIUZDXZZRC-UHFFFAOYSA-N ChemAxon polar_surface_area 295.23 ChemAxon refractivity 112.1 ChemAxon polarizability 39.77 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 289318 Specdb::MsMs 289319 Specdb::MsMs 289320 Specdb::MsMs 328708 Specdb::MsMs 328709 Specdb::MsMs 328710 Specdb::MsMs 2741065 Specdb::MsMs 2741066 Specdb::MsMs 2741067 Specdb::MsMs 2938407 Specdb::MsMs 2938408 Specdb::MsMs 2938409 Specdb::CMs 10583 Specdb::CMs 43333 Specdb::CMs 131332 Specdb::CMs 139066 Specdb::NmrOneD 120318 Specdb::NmrOneD 120319 Specdb::NmrOneD 120320 Specdb::NmrOneD 120321 Specdb::NmrOneD 120322 Specdb::NmrOneD 120323 Specdb::NmrOneD 120324 Specdb::NmrOneD 120325 Specdb::NmrOneD 120326 Specdb::NmrOneD 120327 Specdb::NmrOneD 120328 Specdb::NmrOneD 120329 Specdb::NmrOneD 120330 Specdb::NmrOneD 120331 Specdb::NmrOneD 120332 Specdb::NmrOneD 120333 Specdb::NmrOneD 120334 Specdb::NmrOneD 120335 Specdb::NmrOneD 120336 Specdb::NmrOneD 120337 HMDB33509 #<Reference:0x000055ce31d3e870> Mollusks Unknown generic 6447