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(Q106040892)
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English
Stigmastan-3-ol, (3beta)-
chemical compound
(13R)-2-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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Statements
instance of
type of chemical entity
0 references
subclass of
24-ethyl coprostanol
1 reference
based on heuristic
inferred from SMILES
mass
416.401816284
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
stigmastanol
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(3S,5S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
24-Ethylcoprostanol
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(3S,5S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
1 reference
based on heuristic
inferred from InChI
Fucostanol
1 reference
based on heuristic
inferred from InChI
(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
1 reference
based on heuristic
inferred from InChI
(24S)-5beta-stigmastan-3beta-ol
1 reference
based on heuristic
inferred from InChI
(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₉H₅₂O
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CCC(CCC(C)C1CCC2C3CCC4C[C@@H](O)CCC4(C)C3CCC12C)C(C)C
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1
1 reference
stated in
ChEBI release 2021-03-01
InChIKey
LGJMUZUPVCAVPU-BYKIICAPSA-N
1 reference
stated in
ChEBI release 2021-03-01
PubChem CID
6432213
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
InChIKey
InChIKey
LGJMUZUPVCAVPU-BYKIICAPSA-N
ChEBI ID
143739
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1
UniChem compound ID
57692625
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-PFOS_research_group-FFF00077
1 reference
InChIKey
LGJMUZUPVCAVPU-BYKIICAPSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-PFOS_research_group-FFF00078
1 reference
InChIKey
LGJMUZUPVCAVPU-BYKIICAPSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-PFOS_research_group-FFF00079
1 reference
InChIKey
LGJMUZUPVCAVPU-BYKIICAPSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-PFOS_research_group-FFF00080
1 reference
InChIKey
LGJMUZUPVCAVPU-BYKIICAPSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-PFOS_research_group-FFF00081
1 reference
InChIKey
LGJMUZUPVCAVPU-BYKIICAPSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-PFOS_research_group-FFF00082
1 reference
InChIKey
LGJMUZUPVCAVPU-BYKIICAPSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-PFOS_research_group-FFF00083
1 reference
InChIKey
LGJMUZUPVCAVPU-BYKIICAPSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
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