CHEBI:185911 - Madlongiside D

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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 Madlongiside D
ChEBI ID CHEBI:185911
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H66O14
Net Charge 0
Average Mass 782.965
Monoisotopic Mass 782.44526
InChI InChI=1S/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3/t19-,21-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,34-,37+,38-,39+,40+,41-/m0/s1
InChIKey XOBTZVANUMVPCS-GZDAOABPSA-N
SMILES O[C@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)=O)[H])=CC3)C)(C1)C)[H])(C[C@H](O)[C@H](O)[C@]2(CO)C)C)[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Madlongiside D (CHEBI:185911) is a triterpenoid (CHEBI:36615)
IUPAC Name
[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Manual Xref Database
10255873 ChemSpider
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