EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:218880 - Aurantinin D

ChEBI IDCHEBI:218880
ChEBI NameAurantinin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H58O12
Net Charge0
Average Mass766.925
Monoisotopic Mass766.39283
SMILESCC1=CC2C(CCC(C)C2O[C@H]2O[C@@H](C)[C@H](O)C(=O)[C@@H]2O)C2C(=O)OC(=O)C=C3CC(O)C(C)C3=C2C1/C=C/C=C/C=C(\C)CC(C)CC(O)C(C)C(=O)O
InChIInChI=1S/C43H58O12/c1-20(15-21(2)16-31(44)25(6)41(50)51)11-9-8-10-12-28-23(4)17-30-29(14-13-22(3)40(30)55-43-39(49)38(48)37(47)26(7)53-43)36-35(28)34-24(5)32(45)18-27(34)19-33(46)54-42(36)52/h8-12,17,19,21-22,24-26,28-32,36-37,39-40,43-45,47,49H,13-16,18H2,1-7H3,(H,50,51)/b9-8+,12-10+,20-11+,27-19?,35-34?/t21?,22?,24?,25?,26-,28?,29?,30?,31?,32?,36?,37-,39-,40?,43+/m0/s1
InChIKeyKJYKCPYZYBKZAR-FUQMPYRUSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (27806569)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Aurantinin D (CHEBI:218880) is a hydroxy fatty acid (CHEBI:24654)
Aurantinin D (CHEBI:218880) is a polyunsaturated fatty acid (CHEBI:26208)
IUPAC Name 
(7E,9E,11E)-12-[16-[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy-4-hydroxy-3,15,19-trimethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.02,6.012,17]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid