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(Q113949340)
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English
2-[(1R,2S)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
2-[3-Oxo-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
1 reference
based on heuristic
inferred from InChIKey
mass
388.17333247599987
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
Tuberonic acid glucoside
1 reference
based on heuristic
inferred from InChI
2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
1 reference
based on heuristic
inferred from InChI
chemical formula
C₁₈H₂₈O₉
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
O=C(O)CC1CCC(=O)C1CC=CCCOC1OC(CO)C(O)C(O)C1O
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C1CC(=O)[C@H]([C@H]1CC(=O)O)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
1 reference
based on heuristic
inferred from SMILES
Identifiers
InChI
InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11+,13-,15-,16+,17-,18-/m1/s1
1 reference
based on heuristic
inferred from SMILES
InChIKey
JFDNMLUPLXZXGV-OAIXPKHMSA-N
0 references
PubChem CID
86764688
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
JFDNMLUPLXZXGV-OAIXPKHMSA-N
UniChem compound ID
99309428
1 reference
stated in
UniChem
LIPID MAPS ID
LMFA13010032
0 references
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