mollisoside A (CHEBI:82822)

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CHEBI:82822 - mollisoside A

ChEBI ID	CHEBI:82822
ChEBI Name	mollisoside A
Stars
Definition	A triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis.
Last Modified	29 August 2014
Submitter	Steve
Downloads	Molfile

Formula	C55H84O25S
Net Charge	0
Average Mass	1177.319
Monoisotopic Mass	1176.50224
SMILES	[H][C@]12C(=C)C[C@@]3(C)C4=CC[C@@]5([H])C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@]4([H])CC[C@]13C(=O)O[C@@]2(C)C(=O)CCC(=C)C
InChI	InChI=1S/C55H84O25S/c1-23(2)11-14-32(58)54(9)45-24(3)19-53(8)27-12-13-31-51(5,6)33(16-17-52(31,7)26(27)15-18-55(45,53)50(66)79-54)75-49-44(36(61)30(22-71-49)80-81(67,68)69)78-46-38(63)37(62)41(25(4)72-46)76-48-40(65)43(35(60)29(21-57)74-48)77-47-39(64)42(70-10)34(59)28(20-56)73-47/h12,25-26,28-31,33-49,56-57,59-65H,1,3,11,13-22H2,2,4-10H3,(H,67,68,69)/t25-,26-,28-,29-,30-,31+,33+,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1
InChIKey	OIUKITRGBSRCTB-QJDFTZEUSA-N

Species of Metabolite	Component	Source	Comments
Australostichopus mollis (ncbitaxon:576896)	-	PubMed (15974605)

Roles Classification

Biological Roles:

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)
	mollisoside A (CHEBI:82822) has parent hydride lanostane (CHEBI:20265)
	mollisoside A (CHEBI:82822) has role marine metabolite (CHEBI:76507)
	mollisoside A (CHEBI:82822) is a ketone (CHEBI:17087)
	mollisoside A (CHEBI:82822) is a lactone (CHEBI:25000)
	mollisoside A (CHEBI:82822) is a olefinic compound (CHEBI:78840)
	mollisoside A (CHEBI:82822) is a oligosaccharide sulfate (CHEBI:37909)
	mollisoside A (CHEBI:82822) is a pentacyclic triterpenoid (CHEBI:25872)
	mollisoside A (CHEBI:82822) is a tetrasaccharide derivative (CHEBI:63567)
	mollisoside A (CHEBI:82822) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
(3β,9β)-16-methylene-18,22-dioxo-18,20-epoxylanosta-7,25-dien-3-yl 3-O-methyl-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-6-deoxy-β-D-glucopyranosyl-(1→2)-4-O-sulfo-β-D-xylopyranoside

Synonym	Source
(-)-Mollisoside A	KNApSAcK

Manual Xrefs	Databases
C00042744	KNApSAcK

Citations