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CHEBI:223717 - Aurantinin B

ChEBI IDCHEBI:223717
ChEBI NameAurantinin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H60O12
Net Charge0
Average Mass780.952
Monoisotopic Mass780.40848
SMILESCC1=CC2C(CCC(C)C2O[C@H]2O[C@@H](C)[C@H](O)C(=O)[C@@H]2O)C2C(=O)OC(=O)/C(C)=C3/CC(O)C(C)/C3=C/2C1/C=C/C=C/C=C(\C)CC(C)CC(O)C(C)C(=O)O
InChIInChI=1S/C44H60O12/c1-20(16-21(2)17-32(45)26(7)41(50)51)12-10-9-11-13-28-23(4)18-31-29(15-14-22(3)40(31)55-44-39(49)38(48)37(47)27(8)54-44)36-35(28)34-25(6)33(46)19-30(34)24(5)42(52)56-43(36)53/h9-13,18,21-22,25-29,31-33,36-37,39-40,44-47,49H,14-17,19H2,1-8H3,(H,50,51)/b10-9+,13-11+,20-12+,30-24-,35-34-/t21?,22?,25?,26?,27-,28?,29?,31?,32?,33?,36?,37-,39-,40?,44+/m0/s1
InChIKeyMPPYMLNQFAPEHU-WICFQGSQSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - DOI (10.1021/jo00246a059)
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 B (CHEBI:223717) is a hydroxy fatty acid (CHEBI:24654)
Aurantinin B (CHEBI:223717) is a polyunsaturated fatty acid (CHEBI:26208)
IUPAC Name 
(7E,9E,11E)-12-[(1Z,6Z)-16-[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy-4-hydroxy-3,7,15,19-tetramethyl-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
Manual XrefsDatabases
78445311ChemSpider