CHEBI:95358 - 5-[14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone

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ChEBI Name 5-[14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone
ChEBI ID CHEBI:95358
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C30H42O8
Net Charge 0
Average Mass 530.651
Monoisotopic Mass 530.28797
InChI InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19?,20?,21?,22?,24-,25+,26+,27-,28?,29?,30?/m0/s1
InChIKey MYEJFUXQJGHEQK-RLQJMXQZSA-N
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O
ChEBI Ontology
Outgoing 5-[14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone (CHEBI:95358) has functional parent bufanolide (CHEBI:22934)
5-[14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone (CHEBI:95358) is a steroid lactone (CHEBI:26766)
Manual Xref Database
LSM-6737 LINCS
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