1.0 2010-04-08 22:14:29 UTC 2019-11-26 03:17:43 UTC FDB019635 Brevetoxin B4b Isolated from Perna canaliculus (New Zealand green mussel). Brevetoxin B4b is found in mollusks. Brevetoxin B4b BTXB4b C69H109NO18S 1272.665 1271.736536379 3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-[(Z)-(1-hydroxyhexadecylidene)amino]propanoic acid 3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-[(Z)-(1-hydroxyhexadecylidene)amino]propanoic acid 260270-44-8 CCCCCCCCCCCCCCC\C(O)=N\C(CS(=O)CC(CO)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C)C(O)=O InChI=1S/C69H109NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-60(73)70-45(64(75)76)40-89(77)39-43(38-71)30-44-31-54(72)69(8)58(78-44)33-50-51(85-69)32-49-46(79-50)23-22-26-65(4)59(82-49)37-68(7)57(86-65)35-56-66(5,88-68)27-25-47-62(84-56)41(2)28-48-53(80-47)36-67(6)55(81-48)34-52-63(87-67)42(3)29-61(74)83-52/h22-23,29,41,43-59,62-63,71-72H,9-21,24-28,30-40H2,1-8H3,(H,70,73)(H,75,76)/b23-22- SZLQDAWKHKBNOD-FCQUAONHSA-N belongs to the class of organic compounds known as brevetoxins and derivatives. These are a group of cyclic polyether compounds produced naturally by a species of dinoflagellate known as Karenia brevis. They contain a Pentaoxapentacycloheptacos- 23-en-7-one derivative (type a brevetoxin) or a pentaoxapentacyclotetracosa- 8,23-dien-7-one derivative (type b brevetoxin). Brevetoxins and derivatives Organic compounds Phenylpropanoids and polyketides Brevetoxins and derivatives Aliphatic heteropolycyclic compounds Carbonyl compounds Carboximidic acids Carboxylic acids Dialkyl ethers Dicarboxylic acids and derivatives Dihydropyranones Enoate esters Hydrocarbon derivatives Lactones Monosaccharides N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Oxepanes Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Sulfinyl compounds Sulfoxides Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Alpha-amino acid or derivatives Brevetoxin type b fragment Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Dihydropyranone Enoate ester Ether Hydrocarbon derivative Lactone Monosaccharide N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Oxepane Primary alcohol Propargyl-type 1,3-dipolar organic compound Pyran Secondary alcohol Sulfinyl compound Sulfoxide logp 5.16 ALOGPS logs -4.94 ALOGPS solubility 1.48e-02 g/l ALOGPS logp 7.66 ChemAxon pka_strongest_acidic 3.66 ChemAxon pka_strongest_basic 0.95 ChemAxon iupac 3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-[(Z)-(1-hydroxyhexadecylidene)amino]propanoic acid ChemAxon average_mass 1272.665 ChemAxon mono_mass 1271.736536379 ChemAxon smiles CCCCCCCCCCCCCCC\C(O)=N\C(CS(=O)CC(CO)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C)C(O)=O ChemAxon formula C69H109NO18S ChemAxon inchi InChI=1S/C69H109NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-60(73)70-45(64(75)76)40-89(77)39-43(38-71)30-44-31-54(72)69(8)58(78-44)33-50-51(85-69)32-49-46(79-50)23-22-26-65(4)59(82-49)37-68(7)57(86-65)35-56-66(5,88-68)27-25-47-62(84-56)41(2)28-48-53(80-47)36-67(6)55(81-48)34-52-63(87-67)42(3)29-61(74)83-52/h22-23,29,41,43-59,62-63,71-72H,9-21,24-28,30-40H2,1-8H3,(H,70,73)(H,75,76)/b23-22- ChemAxon inchikey SZLQDAWKHKBNOD-FCQUAONHSA-N ChemAxon polar_surface_area 246.02 ChemAxon refractivity 333.93 ChemAxon polarizability 145.41 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 18 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 312031 Specdb::MsMs 312032 Specdb::MsMs 312033 Specdb::MsMs 357163 Specdb::MsMs 357164 Specdb::MsMs 357165 Specdb::MsMs 2356800 Specdb::MsMs 2356801 Specdb::MsMs 2356802 Specdb::MsMs 2609648 Specdb::MsMs 2609649 Specdb::MsMs 2609650 HMDB39968 #<Reference:0x000055ce316855b0> Mollusks Unknown generic 6447