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Saxitoxin

PubChem CID: 56947150

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Compound Synonyms SAXITOXIN, 35523-89-8, Saxitoxin hydrate, Gonyaulax catenella poison, Saxidomus giganteus poison, Saxitoxin (8CI), Mytilus californianus poison, (+)-Saxitoxin, CHEBI:34970, SAXITOXIN [MI], Q0638E899B, SAXITOXIN (HYDRATE), Saxitoxin-t, DTXSID3074313, [(3aS,4R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate, [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate, [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate, 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-4-(((amino-carbonyl)oxy)methyl)-3a,4,8,9-tetrahydro-, (3aS-(3a-alpha,4-alpha,10aR*)), 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-4-(((aminocarbonyl)oxy)methyl)-3a,4,8,9-tetrahydro-, (3aS,4R,10aS)-, 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-4-(((aminocarbonyl)oxy)methyl)-3a,4,8,9-tetrahydro-, (3aS-(3aalpha,4alpha,10aR*))-, Mitilotoxin, Saxitonin, Gonyaulax Toxin, Saxitoxin-3H, Toxin, Gonyaulax, Clam poison, ((10,10-dihydroxy-2,6-diimino-decahydropyrrolo(1,2-c)purin-4-yl)methoxy)carboximidic acid, ({10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid, ((3aS,4R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo(1,2-c)purin-4-yl)methyl carbamate, ((3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo(1,2-c)purin-4-yl)methyl carbamate, ((3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo(1,2-c)purin-4-yl)methyl carbamate, 1H,10H-Pyrrolo[1,2-c]purine-10,10-diol, 2,6-diamino-4-[[(aminocarbonyl)oxy]methyl]-3a,4,8,9-tetrahydro-, (3aS,4R,10aS)-, Paralytic shellfish poison, SCHEMBL49687, CHEMBL501134, GTPL2625, DTXCID2039045, SCHEMBL13028580, SCHEMBL22829661, UNII-Q0638E899B, RPQXVSUAYFXFJA-HGRQIUPRSA-N, BDBM190233, US9174999, Table 1, Compound 1, 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-4-(((aminocarbonyl)oxy)methyl)-3a,4,8,9-tetrahydro-, labeled with tritium, (3aS-(3aalpha,4alpha,10aR*))-, Q412694, (3aS,4R,10aS)2,6Diamino4methyl]3a,4,8,9tetrahydro1H,10Hpyrrolopurine10,10diol, Saxitoxin in acetic acid (determination in mussel), BCR(R) certified Reference Material, [(R,7aS,7bS)-2-amino-7,7-dihydroxy--imino-H,H,H,1H,5H,6H,7H,7bH-pyrrolo[1,2-c]purin--yl]methyl carbamate, 1H,10HPyrrolo(1,2c)purine10,10diol, 2,6diamino4(((aminocarbonyl)oxy)methyl)3a,4,8,9tetrahydro, (3aS(3aalpha,4alpha,10aR*)), 1H,10HPyrrolo(1,2c)purine10,10diol, 2,6diamino4(((aminocarbonyl)oxy)methyl)3a,4,8,9tetrahydro, (3aS,4R,10aS), 632-220-3
Prediction Swissadme 0.0
Topological Polar Surface Area 185.0
Hydrogen Bond Donor Count 6.0
Inchi Key RPQXVSUAYFXFJA-HGRQIUPRSA-N
Fcsp3 0.7
Rotatable Bond Count 3.0
Heavy Atom Count 21.0
Compound Name Saxitoxin
Prediction Hob Swissadme 0.0
Exact Mass 299.134
Formal Charge 0.0
Monoisotopic Mass 299.134
Isotope Atom Count 0.0
Molecular Complexity 548.0
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 299.29
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 3.0
Iupac Name [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol 0.17819580000000018
Inchi InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
Smiles C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N
Target Id NPT3708, NPT3716, NPT3715, NPT3714, NPT3713, NPT2856, NPT3712
Xlogp -4.6
Defined Bond Stereocenter Count 0.0
Molecular Formula C10H17N7O4

  • 1. Outgoing r'ship FOUND_IN to/from Dianthus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients
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