CHEBI:175790 - Perulactone B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Perulactone B
ChEBI ID CHEBI:175790
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H40O7
Net Charge 0
Average Mass 488.621
Monoisotopic Mass 488.27740
InChI InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3/t16-,17-,19?,20-,22-,24+,25+,26+,27-,28+/m1/s1
InChIKey GRNQXNIWEPWACV-TWHOXUROSA-N
SMILES O[C@]12[C@@]([C@@](O)(CC1)[C@@](O)([C@H](O)C[C@H]3[C@H](C(OC3)=O)C)C)(CCC4[C@]2(CC=C5[C@]4(C)C(=O)C=CC5)[H])C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Perulactone B (CHEBI:175790) is a bile acid (CHEBI:3098)
IUPAC Name
(3R,4S)-4-[(2R,3S)-3-[(8R,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2,3-dihydroxybutyl]-3-methyloxolan-2-one