CHEBI:184035 - Cimicifugoside h 2

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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 Cimicifugoside h 2
ChEBI ID CHEBI:184035
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H54O10
Net Charge 0
Average Mass 634.807
Monoisotopic Mass 634.37170
InChI InChI=1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1
InChIKey SUNYLGIAMKNXMN-GLWILYKISA-N
SMILES O[C@@H]1[C@]23[C@]4(C2)[C@](C([C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)(CC=C3[C@]6([C@](C1)([C@](C(=O)C6)([C@@H](CC(=O)[C@H](O)C(O)(C)C)C)[H])C)C)[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in small intestine (BTO:0000651). of strain C57BL/6 Mouse [THESAURUS.OWL#C14424] See: MetaboLights Study
Nippostrongylus brasiliensis (NCBI:txid27835) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
ChEBI Ontology
Outgoing Cimicifugoside h 2 (CHEBI:184035) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
Manual Xref Database
8276122 ChemSpider
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