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Azaspiracid 4
344422-49-7 | DTXSID80880024

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID80880024'.

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Intrinsic Properties

Molecular Formula: C46H69NO13

Average Mass: 844.052 g/mol

Monoisotopic Mass: 843.476891 g/mol

Structural Identifiers

IUPAC Name: (3R,4E)-3-Hydroxy-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-hydroxy[(2R,5S,6S)-2-hydroxy-5-methyl-6-{3-[(2R,3'R,3aS,5R,5'S,7R,9S,9aS)-3',5',7-trimethylhexahydrospiro[5,9-epoxyfuro[3,2-b]oxocine-2,2'-piperidin]-5(3H)-yl]prop-1-en-2-yl}oxan-2-yl]methyl}-6-methyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid

SMILES: [H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC=C4)\C=C\[C@H](O)CC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)CC[C@H](C)[C@H](O1)C(=C)C[C@]12C[C@H](C)C[C@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C

InChI String: InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)29(5)16-26(2)24-47-44)56-43(21-25,55-35)22-28(4)39-27(3)11-13-45(52,59-39)41(51)36-20-34-33(53-36)18-30(6)46(57-34)15-14-42(60-46)12-7-8-32(54-42)10-9-31(48)19-38(49)50/h7,9-10,12,25-27,29-37,39-41,47-48,51-52H,4,8,11,13-24H2,1-3,5-6H3,(H,49,50)/b10-9+/t25-,26+,27+,29-,30+,31+,32+,33+,34+,35+,36-,37+,39+,40+,41+,42+,43-,44-,45-,46-/m1/s1

InChIKey: OVUUSRBSEMRJGT-JOAUMJRMSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID80880024 (accessed July 21, 2018), Azaspiracid 4

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

No Chemical Properties Found.
No Environmental Fate/Transport Properties Found.

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Azaspiracid 4
(3R,4E)-3-Hydroxy-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-hydroxy[(2R,5S,6S)-2-hydroxy-5-methyl-6-{3-[(2R,3'R,3aS,5R,5'S,7R,9S,9aS)-3',5',7-trimethylhexahydrospiro[5,9-epoxyfuro[3,2-b]oxocine-2,2'-piperidin]-5(3H)-yl]prop-1-en-2-yl}oxan-2-yl]methyl}-6-methyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid
344422-49-7 Active CAS-RN
4-​Pentenoic acid, 5-​[(2R,​2'R,​2''R,​3aS,​6S,​6''S,​7aS)​-​2-​[(S)​-​[(2R,​5S,​6S)​-​6-​[1-​[[(2R,​3'R,​3aS,​5R,​5'S,​7R,​9S,​9aS)​-​hexahydro-​3',​5',​7-​trimethylspiro[5,​9-​epoxy-​2H-​furo[3,​2-​b]​oxocin-​2,​2'-​piperidin]​-​5(3H)​-​yl]​methyl]​ethenyl]​tetrahydro-​2-​hydroxy-​5-​methyl-​2H-​pyran-​2-​yl]​hydroxymethyl]​-​2,​3,​3',​3a,​4',​5'',​6,​6'',​7,​7a-​decahydro-​6-​methyldispiro[5H-​furo[3,​2-​b]​pyran-​5,​2'(5'H)​-​furan-​5',​2''-​[2H]​pyran]​-​6''-​yl]​-​3-​hydroxy-​, (3R,​4E)​-
(3R,4E)-5-[(2R,2'R,2''R,3aS,6S,6''S,7aS)-2-[(S)-[(2R,5S,6S)-6-[1-[[(2R,3'R,3aS,5R,5'S,7R,9S,9aS)-Hexahydro-3',5',7-trimethylspiro[5,9-epoxy-2H-furo[3,2-b]oxocin-2,2'-piperidin]-5(3H)-yl]methyl]ethenyl]tetrahydro-2-hydroxy-5-methyl-2H-pyran-2-yl]hydroxymethyl]-2,3,3',3a,4',5'',6,6'',7,7a-decahydro-6-methyldispiro[5H-furo[3,2-b]pyran-5,2'(5'H)-furan-5',2''-[2H]pyran]-6''-yl]-3-hydroxy-4-pentenoic acid
3-Hydroxyazaspiracid
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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