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English
Libanotin
group of stereoisomers with the chemical formula C₂₁H₂₂O₇
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
0 references
mass
386.136553044
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₁H₂₂O₇
0 references
canonical SMILES
O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C(=CC)C)C32)C(OC(=O)C)(C)C
0 references
isomeric SMILES
C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(C)=O
1 reference
based on heuristic
inferred from InChI
found in taxon
Seseli transcaucasicum
1 reference
stated in
Coumarins of the roots of Libanotis transcaucasica
Seseli grandivittatum
1 reference
stated in
Coumarins of the roots ofSeseli grandivittatum
Identifiers
InChI
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-
0 references
InChIKey
FFCDTHIJWHJUQJ-WDZFZDKYSA-N
0 references
PubChem CID
91698393
2 references
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
FFCDTHIJWHJUQJ-WDZFZDKYSA-N
UniChem compound ID
31993800
1 reference
stated in
UniChem
NMRShiftDB structure ID
60077648
reason for deprecated rank
cannot be confirmed by other sources
0 references
Human Metabolome Database ID
HMDB0030601
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
FFCDTHIJWHJUQJ-WDZFZDKYSA-N
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