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English
Neopargueroldione
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
3-(1-bromo-2-hydroxyethyl)-5,12-dihydroxy-3,12a-dimethyl-2H,4H,4aH,5H,6H,6aH,8H,9H,10H,12H-cycloocta[a]naphthalene-7,11-dione
1 reference
based on heuristic
inferred from SMILES
mass
428.119836128
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₀H₂₉BrO₅
0 references
canonical SMILES
O=C1CCCC(=O)C2CC(O)C3C(=CCC(C)(C3)C(Br)CO)C2(C)C1O
0 references
isomeric SMILES
C[C@@]12C3=CC[C@@](C)([C@H](Br)CO)C[C@@H]3[C@@H](O)C[C@H]1C(=O)CCCC(=O)[C@@H]2O
0 references
found in taxon
Aplysia punctata
1 reference
stated in
Novel terpenoids from the Sea Hare Aplysia punctata
Identifiers
InChI
InChI=1S/C20H29BrO5/c1-19(17(21)10-22)7-6-12-11(9-19)16(25)8-13-14(23)4-3-5-15(24)18(26)20(12,13)2/h6,11,13,16-18,22,25-26H,3-5,7-10H2,1-2H3/t11-,13-,16-,17+,18-,19+,20+/m0/s1
0 references
InChIKey
BXBRFJCICVSQSF-YOWBZOQOSA-N
0 references
PubChem CID
12967309
2 references
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
BXBRFJCICVSQSF-YOWBZOQOSA-N
UniChem compound ID
97343129
1 reference
stated in
UniChem
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