Anemoside B4 (CHEBI:228851)

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CHEBI:228851 - Anemoside B4

ChEBI ID	CHEBI:228851
ChEBI Name	Anemoside B4
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C59H96O26
Net Charge	0
Average Mass	1221.391
Monoisotopic Mass	1220.61898
SMILES	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H](C(=C)C)[C@]12[H]
InChI	InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20-76-53)84-51-44(72)40(68)36(64)25(4)79-51/h24-53,60-74H,1,9-22H2,2-8H3/t24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56-,57+,58+,59-/m0/s1
InChIKey	OUHBKBTZUPLIIA-QEEGUAPESA-N

Species of Metabolite	Component	Source	Comments
Zea mays (ncbitaxon:4577)	exometabolome	MetaboLights (MTBLS8903)

Roles Classification

Biological Role:

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)
	Anemoside B4 (CHEBI:228851) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

IUPAC Name

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Manual Xrefs	Databases
30783485	ChemSpider