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(Q63399710)
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allolithocholic acid
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
bile acids
0 references
mass
376.29774513999996
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
isolithocholic acid
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(4S)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
1 reference
based on heuristic
inferred from InChI
(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
1 reference
based on heuristic
inferred from InChI
lithocholic acid
1 reference
based on heuristic
inferred from InChI
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₄H₄₀O₃
0 references
canonical SMILES
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
0 references
Identifiers
InChI
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1
0 references
InChIKey
SMEROWZSTRWXGI-NWFSOSCSSA-N
1 reference
stated in
ChEBI release 2020-09-01
CAS Registry Number
2276-94-0
1 reference
InChIKey
SMEROWZSTRWXGI-NWFSOSCSSA-N
stated in
CAS Common Chemistry
retrieved
9 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=2276-94-0
PubChem CID
5283803
1 reference
matched by identifier from
InChIKey
InChIKey
SMEROWZSTRWXGI-NWFSOSCSSA-N
ChEBI ID
139131
mapping relation type
exact match
2 references
stated in
ChEBI release 2019-10-02
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1
UniChem compound ID
68050032
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-Nihon_Univ-NU000231
0 references
MSBNK-Nihon_Univ-NU000232
0 references
MSBNK-Nihon_Univ-NU000233
0 references
MSBNK-Nihon_Univ-NU000234
0 references
MSBNK-Nihon_Univ-NU000235
0 references
DSSTox substance ID
DTXSID90415285
2 references
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
matched by identifier from
InChIKey
InChIKey
SMEROWZSTRWXGI-NWFSOSCSSA-N
DSSTOX compound identifier
DTXCID80366136
0 references
LIPID MAPS ID
LMST04010005
1 reference
stated in
LIPID MAPS
reference URL
http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download
retrieved
30 June 2018
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