neothyonidioside (CHEBI:82825)

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CHEBI:82825 - neothyonidioside

ChEBI ID	CHEBI:82825
ChEBI Name	neothyonidioside
Stars
Definition	A triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis.
Last Modified	7 July 2015
Submitter	Steve
Downloads	Molfile

Formula	C53H82O24S
Net Charge	0
Average Mass	1135.282
Monoisotopic Mass	1134.49167
SMILES	[H][C@]12C(=O)C[C@]3(C)[C@@]1(CC=C1[C@@]3([H])CC[C@@]3([H])C(C)(C)[C@@H](O[C@@H]4OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)CC[C@]13C)C(=O)O[C@@]2(C)CCCC(=C)C
InChI	InChI=1S/C53H82O24S/c1-23(2)11-10-16-52(8)43-27(55)19-51(7)26-12-13-31-49(4,5)32(15-17-50(31,6)25(26)14-18-53(43,51)48(63)76-52)72-47-42(34(58)30(22-69-47)77-78(64,65)66)75-45-36(60)35(59)39(24(3)70-45)73-44-37(61)40(28(56)21-68-44)74-46-38(62)41(67-9)33(57)29(20-54)71-46/h14,24,26,28-47,54,56-62H,1,10-13,15-22H2,2-9H3,(H,64,65,66)/t24-,26-,28-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,50-,51+,52+,53-/m1/s1
InChIKey	OQBFQOOZNQRQAW-INFQXDPISA-N

Species of Metabolite	Component	Source	Comments
Australostichopus mollis (ncbitaxon:576896)	-	PubMed (22271309)

Roles Classification

Biological Roles:

marine metabolite Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.

antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	neothyonidioside (CHEBI:82825) has parent hydride lanostane (CHEBI:20265)
	neothyonidioside (CHEBI:82825) has role antifungal agent (CHEBI:35718)
	neothyonidioside (CHEBI:82825) has role marine metabolite (CHEBI:76507)
	neothyonidioside (CHEBI:82825) is a lactone (CHEBI:25000)
	neothyonidioside (CHEBI:82825) is a olefinic compound (CHEBI:78840)
	neothyonidioside (CHEBI:82825) is a oligosaccharide sulfate (CHEBI:37909)
	neothyonidioside (CHEBI:82825) is a pentacyclic triterpenoid (CHEBI:25872)
	neothyonidioside (CHEBI:82825) is a tetrasaccharide derivative (CHEBI:63567)
	neothyonidioside (CHEBI:82825) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
(3β)-16,18-dioxo-18,20-epoxylanosta-9(11),25-dien-3-yl 3-O-methyl-β-D-glucopyranosyl-(1→3)-β-D-xylopyranosyl-(1→4)-6-deoxy-β-D-glucopyranosyl-(1→2)-4-O-sulfo-β-D-xylopyranoside

Citations