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CHEBI:75641 - holothurin A4 acid

ChEBI IDCHEBI:75641
ChEBI Nameholothurin A4 acid
Stars
ASCII Nameholothurin A4 acid
DefinitionA triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one.
Last Modified16 September 2013
Submitternamrata
DownloadsMolfile
FormulaC54H88O27S
Net Charge0
Average Mass1201.338
Monoisotopic Mass1200.52337
SMILES[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](OS(=O)(=O)O)CO[C@@]2([H])O[C@H]2CC[C@]3(C)C4=C[C@H](O)C56C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]5(O)CC[C@@]6(C)[C@]4([H])CC[C@@]3([H])C2(C)C)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C54H88O27S/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70)/t23-,24-,26?,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54?/m1/s1
InChIKeyXCSKPDHTXAUXHE-WNSJFVIISA-N
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)
holothurin A4 acid (CHEBI:75641) has parent hydride lanostane (CHEBI:20265)
holothurin A4 acid (CHEBI:75641) is a heterocyclyl sulfate (CHEBI:37839)
holothurin A4 acid (CHEBI:75641) is a tetrasaccharide derivative (CHEBI:63567)
holothurin A4 acid (CHEBI:75641) is a triterpenoid saponin (CHEBI:61778)
holothurin A4 acid (CHEBI:75641) is conjugate acid of holothurin A4(1−) (CHEBI:75640)
Incoming Relation(s)
holothurin A4(1−) (CHEBI:75640) is conjugate base of holothurin A4 acid (CHEBI:75641)
IUPAC Name 
(3β,12α,13ξ)-12,17,24-trihydroxy-18-oxo-18,20-epoxylanost-9(11)-en-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