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:

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

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

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