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(Q82894406)
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English
2-Fluoro-3-[(3,7,24-trihydroxycholan-24-ylidene)amino]propanoic acid
chemical compound
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
0 references
mass
481.32035172799993
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₇H₄₄FNO₅
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CC(CCC(O)=NCC(F)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C[C@H](CCC(=O)NCC(F)C(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C27H44FNO5/c1-15(4-7-23(32)29-14-21(28)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)/t15-,16+,17-,18-,19?,20?,21?,22-,24?,26+,27-/m1/s1
0 references
InChIKey
BILAUYJFCBEEOJ-ZMGWGPHFSA-N
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CAS Registry Number
114818-27-8
0 references
PubChem CID
3081068
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
50056575
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID40921508
0 references
DSSTOX compound identifier
DTXCID401350399
0 references
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