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(Q82003759)
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English
Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
cholanoid
0 references
mass
392.29265976
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₄H₄₀O₄
0 references
canonical SMILES
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
0 references
found in taxon
Homo sapiens
1 reference
stated in
A community-driven global reconstruction of human metabolism.
Identifiers
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)
0 references
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
0 references
CAS Registry Number
30635-00-8
0 references
PubChem CID
2987
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
SureChEMBL ID
SCHEMBL2735036
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
UniChem compound ID
24058535
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-RIKEN_ReSpect-PS124001
1 reference
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN_ReSpect-PS124002
1 reference
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN_ReSpect-PS124007
1 reference
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN_ReSpect-PS124008
1 reference
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN_ReSpect-PS124009
1 reference
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN_ReSpect-PS124011
1 reference
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN_ReSpect-PS124010
1 reference
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
NMRShiftDB structure ID
10009056
1 reference
matched by identifier from
InChIKey
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
DSSTox substance ID
DTXSID30274393
0 references
DTXSID70859123
1 reference
matched by identifier from
InChIKey
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID00225872
0 references
NSC number
224323
0 references
Human Metabolome Database ID
HMDB0246256
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N
Probes And Drugs ID
PD056368
0 references
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