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Substance Name: Dinophysistoxin 4
RN: 162795-98-4
InChIKey: HGVSCTOLRDBUGU-YATGJHGASA-N

Molecular Formula

  • C66-H104-O30-S3

Molecular Weight

  • 1473.72
 
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Names and Synonyms

Name of Substance

  • Dinophysistoxin 4

Synonyms

  • Dinophysistoxin-4
  • Dtx-4 toxin

Systematic Name

  • 1,7-Dioxaspiro(5.5)undec-10-ene-2-propanoic acid, alpha,5-dihydroxy-alpha,10-dimethyl-8-((1R,2E)-1-methyl-3-((2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-((1S,3S)-1-hydroxy-3-((2S,3R,6S)-3-methyl-1,7-dioxaspiro(5.5)undec-2-yl)butyl)-7'-methylenespiro(furan-2(3H),2'(3'H)-pyrano(3,2-b)pyran)-5-yl)-2-propenyl)-, (2E,4E)-2-methyl-7-(((3Z)-7,11,13-trihydroxy-1-oxo-9,12,14-tris(sulfooxy)-3-tetradecenyl)oxy)-2,4-heptadienyl ester, (alphaR,2S,5R,6R,8S)-

Registry Numbers

CAS Registry Number

  • 162795-98-4

System Generated Number

  • 0162795984

Structure Descriptors

InChI

1S/C66H104O30S3/c1-40(16-10-9-14-30-85-56(72)18-12-8-11-17-46(67)34-49(95-98(79,80)81)35-51(69)60(96-99(82,83)84)52(70)39-88-97(76,77)78)38-86-62(74)63(7,75)37-48-21-22-55(71)66(91-48)36-41(2)32-54(92-66)42(3)19-20-47-24-28-65(90-47)29-25-53-61(94-65)57(73)45(6)59(89-53)50(68)33-44(5)58-43(4)23-27-64(93-58)26-13-15-31-87-64/h8-10,12,16,19-20,36,42-44,46-55,57-61,67-71,73,75H,6,11,13-15,17-18,21-35,37-39H2,1-5,7H3,(H,76,77,78)(H,79,80,81)(H,82,83,84)/b10-9+,12-8+,20-19+,40-16+

InChIKey

HGVSCTOLRDBUGU-YATGJHGASA-N

Smiles

OS(=O)(OC[C@@H]([C@@H]([C@@H](C[C@@H](C[C@@H](CC\C=C\CC(=O)OCC\C=C\C=C(\COC([C@@](C)(O)C[C@@H]1O[C@@]2([C@@H](CC1)O)O[C@@H](CC(=C2)C)[C@@H](\C=C\[C@@H]1O[C@@]2(CC1)CC[C@@H]1O[C@@H](C([C@@H]([C@@H]1O2)O)=C)[C@@H](C[C@@H]([C@@H]1[C@@H](CC[C@@]2(O1)OCCCC2)C)C)O)C)=O)C)O)OS(O)(=O)=O)O)OS(O)(=O)=O)O)=O