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CHEBI:67591 - zizyberanalic acid

ChEBI IDCHEBI:67591
ChEBI Namezizyberanalic acid
Stars
DefinitionA steroid acid isolated from the roots of Breynia fruticosa.
Last Modified17 March 2016
DownloadsMolfile
FormulaC30H46O4
Net Charge0
Average Mass470.694
Monoisotopic Mass470.33961
SMILES[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@H](O)[C@@H](C=O)[C@]34C)[C@]1(C)CC[C@@]1(C(=O)O)CC[C@@H](C(=C)C)[C@@]12[H]
InChIInChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1
InChIKeySLWJVQQNDGLXTK-IMBMMKFRSA-N
Species of MetaboliteComponentSourceComments
Breynia fruticosa (ncbitaxon:296042) root (BTO:0001188) PubMed (21428418) 90% Methanolic extract of air-dried, crushed roots.
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
zizyberanalic acid (CHEBI:67591) has role plant metabolite (CHEBI:76924)
zizyberanalic acid (CHEBI:67591) is a 3α-hydroxy steroid (CHEBI:36835)
zizyberanalic acid (CHEBI:67591) is a hydroxy monocarboxylic acid (CHEBI:35868)
zizyberanalic acid (CHEBI:67591) is a steroid acid (CHEBI:47891)
zizyberanalic acid (CHEBI:67591) is a steroid aldehyde (CHEBI:131565)
IUPAC Name 
(1R,3aS,5aR,5bR,7aR,9R,10S,10aR,10bR,12aR,12bR)-10-formyl-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carboxylic acid
Synonym  Source
Colubrinic acidHMDB
Manual XrefsDatabases
HMDB0036847HMDB
Registry NumbersSources
Reaxys:6988830Reaxys
Citations