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CHEBI:145455 - (1R,3aS,5bS,9R,11aR,13aS)-9-hydroxy-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid

ChEBI IDCHEBI:145455
ChEBI Name(1R,3aS,5bS,9R,11aR,13aS)-9-hydroxy-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid
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Last Modified21 November 2019
Submittermwilliams
DownloadsMolfile
FormulaC29H46O3
Net Charge0
Average Mass442.684
Monoisotopic Mass442.34470
SMILES[H][C@]12CCC3[C@@]4(C)CC[C@@H](O)C(C)(C)C4CC[C@@]3(C)C1CC[C@@]1(C(=O)O)CC[C@@H](C(=C)C)C12
InChIInChI=1S/C29H46O3/c1-17(2)18-9-15-29(25(31)32)16-10-20-19(24(18)29)7-8-22-27(20,5)13-11-21-26(3,4)23(30)12-14-28(21,22)6/h18-24,30H,1,7-16H2,2-6H3,(H,31,32)/t18-,19-,20?,21?,22?,23+,24?,27-,28-,29-/m0/s1
InChIKeyKGUHFCVSCDQVEU-VXZDKHNRSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(1R,3aS,5bS,9R,11aR,13aS)-9-hydroxy-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid (CHEBI:145455) is a hydroxy monocarboxylic acid (CHEBI:35868)
(1R,3aS,5bS,9R,11aR,13aS)-9-hydroxy-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid (CHEBI:145455) is a pentacyclic triterpenoid (CHEBI:25872)
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