EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:66018 - holothurin A3

ChEBI IDCHEBI:66018
ChEBI Nameholothurin A3
Stars
ASCII Nameholothurin A3
DefinitionAn organic sodium salt that is a monosodium salt of holothurin A3 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells.
Last Modified16 September 2013
DownloadsMolfile
FormulaC54H85O28S.Na
Net Charge0
Average Mass1237.303
Monoisotopic Mass1236.48458
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.[Na+]
InChIInChI=1S/C54H86O28S.Na/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);/q;+1/p-1/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
InChIKeyOLLMOIQBRSIIQX-FZHRWLFKSA-M
Species of MetaboliteComponentSourceComments
Holothuria scabra (ncbitaxon:269548) - PubMed (18087805)
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.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
holothurin A3 (CHEBI:66018) has part holothurin A3(1−) (CHEBI:75638)
holothurin A3 (CHEBI:66018) has role antineoplastic agent (CHEBI:35610)
holothurin A3 (CHEBI:66018) has role metabolite (CHEBI:25212)
holothurin A3 (CHEBI:66018) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium (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-sulfonato-β-D-xylopyranoside
Synonym  Source
3β,12α,17α,25-tetrahydroxyholost-9(11)-ene-22-one 3-O-[(3-O-methyl)-β-D-glucopyranosyl-(1→3)β-D-glucopyranosyl-(1→4)-β-D-quinovopyranosyl-(1→2)-(4-O-sulpho)-β-D-xylopyranoside]sodium saltChEBI
Citations