1.0 2010-04-08 22:09:42 UTC 2025-11-18 23:29:08 UTC FDB011561 Gonyautoxin IV From Gonyaulax and Protogonyaulax subspecies Gonyautoxin IV is found in mollusks. Gonyantoxin 4 Gonyautoxin IV C10H17N7O9S 411.348 411.080845867 {4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid {4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid 64296-26-0 NC(=O)OCC1C2NC(=N)NC22N(CC(OS(O)(=O)=O)C2(O)O)C(=N)N1O InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24) CETRDCWBMBILAL-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 Carbamate esters Carbonyl compounds Carbonyl hydrates Carboximidamides Diazinanes Hydrocarbon derivatives Imidazolines Imidazopyrimidines Imines N-hydroxyguanidines Organic carbonic acids and derivatives Organic oxides Organopnictogen compounds Polyols Propargyl-type 1,3-dipolar organic compounds Pyrrolidines Sulfuric acid monoesters 1,3-diazinane 2-imidazoline Aliphatic heteropolycyclic compound Alkaloid or derivatives Alkyl sulfate Azacycle Carbamic acid ester Carbonic acid derivative Carbonyl group Carbonyl hydrate Carboximidamide Guanidine Hydrocarbon derivative Imidazopyrimidine Imine N-hydroxyguanidine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Propargyl-type 1,3-dipolar organic compound Pyrrolidine Saxitoxin-gonyautoxin skeleton Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -2.30 ALOGPS logs -2.13 ALOGPS solubility 3.05e+00 g/l ALOGPS logp -3.7 ChemAxon pka_strongest_acidic -1.9 ChemAxon pka_strongest_basic 10.13 ChemAxon iupac {4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid ChemAxon average_mass 411.348 ChemAxon mono_mass 411.080845867 ChemAxon smiles NC(=O)OCC1C2NC(=N)NC22N(CC(OS(O)(=O)=O)C2(O)O)C(=N)N1O ChemAxon formula C10H17N7O9S ChemAxon inchi InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24) ChemAxon inchikey CETRDCWBMBILAL-UHFFFAOYSA-N ChemAxon polar_surface_area 254.85 ChemAxon refractivity 101.69 ChemAxon polarizability 35.01 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20916 Specdb::CMs 43331 Specdb::CMs 145994 Specdb::CMs 158539 Specdb::NmrOneD 120258 Specdb::NmrOneD 120259 Specdb::NmrOneD 120260 Specdb::NmrOneD 120261 Specdb::NmrOneD 120262 Specdb::NmrOneD 120263 Specdb::NmrOneD 120264 Specdb::NmrOneD 120265 Specdb::NmrOneD 120266 Specdb::NmrOneD 120267 Specdb::NmrOneD 120268 Specdb::NmrOneD 120269 Specdb::NmrOneD 120270 Specdb::NmrOneD 120271 Specdb::NmrOneD 120272 Specdb::NmrOneD 120273 Specdb::NmrOneD 120274 Specdb::NmrOneD 120275 Specdb::NmrOneD 120276 Specdb::NmrOneD 120277 Specdb::NmrOneD 120298 Specdb::NmrOneD 120299 Specdb::NmrOneD 120300 Specdb::NmrOneD 120301 Specdb::NmrOneD 120302 Specdb::MsMs 81450 Specdb::MsMs 81451 Specdb::MsMs 81452 Specdb::MsMs 142563 Specdb::MsMs 142564 Specdb::MsMs 142565 Specdb::MsMs 2273793 Specdb::MsMs 2273794 Specdb::MsMs 2273795 Specdb::MsMs 3091202 Specdb::MsMs 3091203 Specdb::MsMs 3091204 HMDB33508 #<Reference:0x000055ce31db8e90> Mollusks Unknown generic 6447