CHEBI:27831 - scillaren A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name scillaren A
ChEBI ID CHEBI:27831
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:26608, CHEBI:9051
Supplier Information
Download Molfile XML SDF
Formula C36H52O13
Net Charge 0
Average Mass 692.79028
Monoisotopic Mass 692.34079
InChI InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1
InChIKey NXJOCELNFPGKIV-ARHXXGKOSA-N
SMILES [H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1
ChEBI Ontology
Outgoing scillaren A (CHEBI:27831) has functional parent scillarenin (CHEBI:38248)
scillaren A (CHEBI:27831) is a 14β-hydroxy steroid (CHEBI:36862)
scillaren A (CHEBI:27831) is a disaccharide derivative (CHEBI:63353)
scillaren A (CHEBI:27831) is a glycoside (CHEBI:24400)
Synonyms Sources
3β-(6-deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyloxy)-14-hydroxybufa-4,20,22-trienolide ChEBI
Glucoproscillaridin A ChEBI
Scillaren A KEGG COMPOUND
Scillarenin 3-O-glucosylrhamnoside KEGG COMPOUND
Transvaalin ChemIDplus
Manual Xrefs Databases
C00003636 KNApSAcK
C08879 KEGG COMPOUND
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Registry Number Type Source
124-99-2 CAS Registry Number ChemIDplus
Last Modified
28 July 2014