CHEBI:192190 - Chinenoside II

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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 Chinenoside II
ChEBI ID CHEBI:192190
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H78O22
Net Charge 0
Average Mass 1019.141
Monoisotopic Mass 1018.49847
InChI InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3/t19-,21+,22-,23+,24+,25-,27-,28-,30+,31-,32-,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48-,49+/m1/s1
InChIKey ALMJXWPCHVBUTP-IPQNAOPGSA-N
SMILES O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](C(=O)C4)(C[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CO[C@H]8OC[C@@H](O)[C@@H](O)[C@@H]8O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)(C(=C1CC[C@H](CO[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)C)C)[H])[H]
Metabolite of Species Details
Marine plankton environmental sample (NCBI:txid632957) Found in endometabolome (MTBLS:000125). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Chinenoside II (CHEBI:192190) is a steroid saponin (CHEBI:61655)
IUPAC Name
(1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one