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CHEBI:198052 - Cladionol A

ChEBI IDCHEBI:198052
ChEBI NameCladionol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H80O16
Net Charge0
Average Mass877.119
Monoisotopic Mass876.54464
SMILESCCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C45H80O16/c1-13-22(2)14-23(3)15-29(9)43(61-45-42(56)41(55)40(54)35(60-45)21-58-32(12)47)30(10)18-27(7)37(51)25(5)16-24(4)36(50)26(6)17-28(8)38(52)31(11)44(57)59-20-34(49)39(53)33(48)19-46/h16-18,22-23,25-26,29-31,33-43,45-46,48-56H,13-15,19-21H2,1-12H3/b24-16+,27-18+,28-17+/t22?,23?,25?,26?,29?,30?,31?,33-,34-,35-,36?,37?,38?,39-,40-,41+,42+,43?,45+/m1/s1
InChIKeyGRDLKOZEWJLCMH-PBNSJOAKSA-N
Species of MetaboliteComponentSourceComments
Gliocladiumspecies (ncbitaxon:1955101) - PubMed (15921429)
ChEBI Ontology
Outgoing Relation(s)
Cladionol A (CHEBI:198052) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (4E,8E,12E)-15-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4,8,12-trienoate
Manual XrefsDatabases
9620726ChemSpider