CHEBI:75641 - holothurin A4 acid

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ChEBI Name holothurin A4 acid
ChEBI ID CHEBI:75641
ChEBI ASCII Name holothurin A4 acid
Definition A triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C54H88O27S
Net Charge 0
Average Mass 1201.32500
Monoisotopic Mass 1200.52337
InChI InChI=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
InChIKey XCSKPDHTXAUXHE-WNSJFVIISA-N
SMILES [H][C@]1(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)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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
Last Modified
16 September 2013