CHEBI:181551 - (1R,3aS,5aS,5bR,11aR,13aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid

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ChEBI Name (1R,3aS,5aS,5bR,11aR,13aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
ChEBI ID CHEBI:181551
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H44O5
Net Charge 0
Average Mass 484.677
Monoisotopic Mass 484.31887
InChI InChI=1S/C30H44O5/c1-17(2)18-9-14-29(24(32)33)15-16-30(25(34)35)19(23(18)29)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h18-21,23H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18?,19-,20?,21?,23?,27+,28-,29+,30-/m1/s1
InChIKey KLJFTUNIPQRKKH-VWNYDUDGSA-N
SMILES OC(=O)[C@]12[C@]3(C([C@@]4(C(CC3)C(C(=O)CC4)(C)C)C)CC[C@@]1(C5[C@@](CC2)(CCC5C(C)=C)C(O)=O)[H])C
ChEBI Ontology
Outgoing (1R,3aS,5aS,5bR,11aR,13aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid (CHEBI:181551) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1R,3aS,5aS,5bR,11aR,13aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
Manual Xref Database
22913960 ChemSpider
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