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(Q104994085)
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English
Marrubiagenin
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
1 reference
based on heuristic
inferred from SMILES
mass
332.198759376
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
(4aS,5R,6S,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
Amphiacric acid A
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
chemical formula
C₂₀H₂₈O₄
0 references
canonical SMILES
O=C(O)C1=CCCC2C1(C)CCC(C)C2(C)CCC3=CC(=O)OC3
0 references
isomeric SMILES
C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
0 references
found in taxon
Baccharis sagittalis
1 reference
stated in
Clerodane diterpenes from Baccharis sagittalis: insect antifeedant activity
Croton glabellus
1 reference
stated in
Absolute configuration assignments by experimental and theoretical approaches of ent-labdane- and cis-ent-clerodane-type diterpenes isolated from Croton glabellus
Identifiers
InChI
InChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16-,19+,20-/m1/s1
0 references
InChIKey
FEOFLRVZBOQGQA-LONLNUGOSA-N
0 references
PubChem CID
102090411
2 references
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
FEOFLRVZBOQGQA-LONLNUGOSA-N
UniChem compound ID
97162023
1 reference
stated in
UniChem
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