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(Q105311636)
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CID 14798494
group of stereoisomers with the chemical formula C₄₂H₆₈O₁₃
In more languages
edit
Statements
instance of
group of stereoisomers
0 references
subclass of
oleanane triterpenoid
1 reference
inferred from
oleanane triterpenoid
mass
780.465992236
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₄₂H₆₈O₁₃
0 references
canonical SMILES
OCC1OC(OC2C(O)C(OC(C)C2O)OC3CCC4(C)C5C=CC6=C7CC(C)(C)CCC7(CO)C(O)CC6(C)C5(C)CCC4C3(C)CO)C(O)C(O)C1O
0 references
found in taxon
Bupleurum smithii var. parvifolium
1 reference
stated in
Triterpenoid saponins from Bupleurum smithii var. parvifolium
Identifiers
InChI
InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3
0 references
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
0 references
PubChem CID
14798494
2 references
stated in
PubChem
retrieved
4 January 2023
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
ChEBI ID
182886
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3
UniChem compound ID
64485562
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-RIKEN-PR308693
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR308696
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307746
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307747
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307751
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307752
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307756
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307757
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307761
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307762
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307766
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307767
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307771
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307775
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307776
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307780
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307781
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307785
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307786
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307790
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307791
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307795
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307796
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307800
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR307801
1 reference
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
Human Metabolome Database ID
HMDB0257448
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
WRYJYFCCMSVEPQ-UHFFFAOYSA-N
Probes And Drugs ID
PD065213
0 references
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