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CHEBI:75639 - holothurin A3 acid

ChEBI IDCHEBI:75639
ChEBI Nameholothurin A3 acid
Stars
ASCII Nameholothurin A3 acid
DefinitionA triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,25-tetrahydroxy-18,20-epoxylanost-9(11)-ene-18,22-dione.
Last Modified16 September 2013
Submitternamrata
DownloadsMolfile
FormulaC54H86O28S
Net Charge0
Average Mass1215.321
Monoisotopic Mass1214.50263
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)(C(=O)CCC(C)(C)O)[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/C54H86O28S/c1-22-39(78-45-38(65)41(33(60)26(20-56)76-45)79-44-37(64)40(72-9)32(59)25(19-55)75-44)35(62)36(63)43(74-22)80-42-34(61)27(82-83(69,70)71)21-73-46(42)77-31-13-15-50(6)24-18-30(58)54-47(66)81-52(8,29(57)12-14-48(2,3)67)53(54,68)17-16-51(54,7)23(24)10-11-28(50)49(31,4)5/h18,22-23,25-28,30-46,55-56,58-65,67-68H,10-17,19-21H2,1-9H3,(H,69,70,71)/t22-,23-,25-,26-,27-,28+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54?/m1/s1
InChIKeyFMMWZTLBFOGILB-AYCVDNBDSA-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 A3 acid (CHEBI:75639) has parent hydride lanostane (CHEBI:20265)
holothurin A3 acid (CHEBI:75639) is a heterocyclyl sulfate (CHEBI:37839)
holothurin A3 acid (CHEBI:75639) is a tetrasaccharide derivative (CHEBI:63567)
holothurin A3 acid (CHEBI:75639) is a triterpenoid saponin (CHEBI:61778)
holothurin A3 acid (CHEBI:75639) is conjugate acid of holothurin A3(1−) (CHEBI:75638)
Incoming Relation(s)
holothurin A3(1−) (CHEBI:75638) is conjugate base of holothurin A3 acid (CHEBI:75639)
IUPAC Name 
(3β,12α,13ξ)-12,17,25-trihydroxy-18,22-dioxo-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