CHEBI:188325 - Chlorogenin

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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 Chlorogenin
ChEBI ID CHEBI:188325
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H44O4
Net Charge 0
Average Mass 432.645
Monoisotopic Mass 432.32396
InChI InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1
InChIKey PZNPHSFXILSZTM-JUGSJECZSA-N
SMILES O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@]([C@@H](O)C4)(C[C@@H](O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Chlorogenin (CHEBI:188325) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
Manual Xref Database
16735736 ChemSpider
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Registry Number Type Source
562-34-5 CAS Registry Number ChemIDplus