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(Q63409214)
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English
(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
Timodine
1 reference
based on heuristic
inferred from SMILES
mass
362.2093240599999
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
(8S,9S,10R,11S,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
1 reference
based on heuristic
inferred from InChI
cortisol
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₁H₃₀O₅
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canonical SMILES
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
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Identifiers
InChI
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16+,18+,19-,20-,21-/m0/s1
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InChIKey
JYGXADMDTFJGBT-MKIDGPAKSA-N
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CAS Registry Number
566-35-8
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PubChem CID
229860
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ChEBI ID
178075
mapping relation type
exact match
1 reference
stated in
ChEBI release 2022-06-13
UniChem compound ID
11393234
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-Fac_Eng_Univ_Tokyo-JP011651
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MSBNK-Waters-WA002943
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MSBNK-Waters-WA002944
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MSBNK-Waters-WA002945
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MSBNK-Waters-WA002946
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MSBNK-Waters-WA002947
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MSBNK-Waters-WA002948
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MSBNK-Waters-WA000379
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MSBNK-Waters-WA000380
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MSBNK-Waters-WA000381
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MSBNK-Waters-WA000382
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MSBNK-Waters-WA000383
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MSBNK-Waters-WA000384
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DSSTox substance ID
DTXSID80858945
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DSSTOX compound identifier
DTXCID001324358
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NSC number
23903
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27390
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