(Q104952733)

English

(1S,2S,3'aR,4aR,4bS,7S,8aR,10aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one

chemical compound

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instance of

type of chemical entity

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subclass of

(1S,2S,8aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one

1 reference

based on heuristic

inferred from SMILES

3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one

1 reference

based on heuristic

inferred from SMILES

mass

474.298139064 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₂O₆

0 references

canonical SMILES

O=C1C(OC)=CC(=C2OC3(CC12OO)C(C)CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C

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isomeric SMILES

COC1=CC(C)=C2O[C@@]3(C[C@]2(OO)C1=O)[C@@H](C)CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@]13C

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found in taxon

Stypopodium flabelliforme

1 reference

stated in

Neurotoxic meroditerpenoids from the tropical marine brown alga Stypopodium flabelliforme.

Identifiers

InChI

InChI=1S/C28H42O6/c1-16-14-18(32-7)22(30)27(34-31)15-28(33-23(16)27)17(2)8-9-20-25(5)12-11-21(29)24(3,4)19(25)10-13-26(20,28)6/h14,17,19-21,29,31H,8-13,15H2,1-7H3/t17-,19-,20+,21-,25-,26+,27-,28-/m0/s1

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InChIKey

CBRNIVWTBUBBKT-MLXLQXNWSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CBRNIVWTBUBBKT-MLXLQXNWSA-N

(Q104952733)

(1S,2S,3'aR,4aR,4bS,7S,8aR,10aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one

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Identifiers

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