EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:217019 - Acaulin B

ChEBI IDCHEBI:217019
ChEBI NameAcaulin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H56O20
Net Charge0
Average Mass880.890
Monoisotopic Mass880.33649
SMILESC[C@H](O)[C@H](O)/C=C/C(=O)O[C@@H](C)CCC(=O)C[C@@H](C(=O)O)[C@@]12C(=O)O[C@@H](C)[C@H](O)/C=C/C(=O)O[C@@H](C)CC[C@@](O)(C1=O)[C@H]1C(=O)CC[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC(=O)[C@@H]12
InChIInChI=1S/C42H56O20/c1-20(58-32(49)14-11-28(45)23(4)43)7-9-26(44)19-27(37(52)53)42-36-35(31(48)10-8-21(2)59-33(50)15-12-29(46)24(5)61-38(36)54)41(57,39(42)55)18-17-22(3)60-34(51)16-13-30(47)25(6)62-40(42)56/h11-16,20-25,27-30,35-36,43,45-47,57H,7-10,17-19H2,1-6H3,(H,52,53)/b14-11+,15-12+,16-13+/t20-,21-,22-,23-,24-,25-,27-,28+,29+,30+,35-,36+,41-,42-/m0/s1
InChIKeyLTVAKGJIXKXNFK-GLBGUGPRSA-N
Species of MetaboliteComponentSourceComments
Acaulium (ncbitaxon:1960041) - PubMed (29624065)
ChEBI Ontology
Outgoing Relation(s)
Acaulin B (CHEBI:217019) has functional parent pentacarboxylic acid (CHEBI:35743)
Acaulin B (CHEBI:217019) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2R,7S)-7-[(E,4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-oxo-2-[(1S,2S,5S,6R,7E,11S,15S,16S,19S,22E,24R,25S)-6,16,24-trihydroxy-5,11,19,25-tetramethyl-3,9,14,21,27,28-hexaoxo-4,10,20,26-tetraoxatricyclo[14.11.1.02,15]octacosa-7,22-dien-1-yl]octanoic acid
Manual XrefsDatabases
78439894ChemSpider