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CHEBI:67592 - isoceanothic acid

ChEBI IDCHEBI:67592
ChEBI Nameisoceanothic acid
Stars
DefinitionA steroid acid isolated from the roots of Breynia fruticosa.
Last Modified5 December 2013
DownloadsMolfile
FormulaC30H46O5
Net Charge0
Average Mass486.693
Monoisotopic Mass486.33452
SMILES[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@H](O)[C@@H](C(=O)O)[C@]34C)[C@]1(C)CC[C@@]1(C(=O)O)CC[C@@H](C(=C)C)[C@@]12[H]
InChIInChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22-,23+,27+,28+,29-,30-/m0/s1
InChIKeyWLCHQSHZHFLMJH-OHVPXIODSA-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).
ChEBI Ontology
Outgoing Relation(s)
isoceanothic acid (CHEBI:67592) is a 3α-hydroxy steroid (CHEBI:36835)
isoceanothic acid (CHEBI:67592) is a dicarboxylic acid (CHEBI:35692)
isoceanothic acid (CHEBI:67592) is a steroid acid (CHEBI:47891)
IUPAC Name 
(1S,2R,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid
Registry NumbersSources
Reaxys:2713499Reaxys
Citations