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(Q105191203)
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English
Calendulaglycoside E
group of stereoisomers with the chemical formula C₄₂H₆₆O₁₄
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Statements
instance of
group of stereoisomers
0 references
subclass of
oleanane triterpenoid
1 reference
inferred from
oleanane triterpenoid
mass
794.445256792
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₄₂H₆₆O₁₄
0 references
canonical SMILES
O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(O)C(O)C1OC7OC(CO)C(O)C(O)C7O
0 references
found in taxon
Ladyginia bucharica
1 reference
stated in
Triterpene glycosides ofLadyginia bucharica
Identifiers
InChI
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)28(46)31(32(56-35)33(49)50)55-34-29(47)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)
0 references
InChIKey
OFLDMHFCMNKHGN-UHFFFAOYSA-N
0 references
PubChem CID
13919550
1 reference
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
ChEBI ID
197044
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)28(46)31(32(56-35)33(49)50)55-34-29(47)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)
UniChem compound ID
32004886
1 reference
stated in
UniChem
Human Metabolome Database ID
HMDB0033174
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
OFLDMHFCMNKHGN-UHFFFAOYSA-N
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