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CHEBI:227236 - Polycavernoside D

ChEBI IDCHEBI:227236
ChEBI NamePolycavernoside D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H66O15
Net Charge0
Average Mass810.975
Monoisotopic Mass810.44017
SMILESCCC/C=C/C=C/C=C/C1OC(=O)C[C@@H]2O[C@H](CC(=O)C3(O)O[C@H](C[C@H]3C)C1(C)C)C[C@H](O[C@@H]1OC[C@@H](OC)[C@H](O[C@@H]3OC[C@@H](OC)[C@H](O)[C@H]3O)[C@H]1OC)C2(C)C
InChIInChI=1S/C42H66O15/c1-10-11-12-13-14-15-16-17-29-40(3,4)32-18-24(2)42(47,57-32)28(43)19-25-20-30(41(5,6)31(53-25)21-33(44)54-29)55-39-37(50-9)36(27(49-8)23-52-39)56-38-35(46)34(45)26(48-7)22-51-38/h12-17,24-27,29-32,34-39,45-47H,10-11,18-23H2,1-9H3/b13-12+,15-14+,17-16+/t24-,25-,26-,27-,29?,30+,31+,32-,34+,35-,36+,37-,38+,39+,42?/m1/s1
InChIKeyPREVICKMOYICEF-GUVNQLGSSA-N
Species of MetaboliteComponentSourceComments
Okeania (ncbitaxon:1458928) - DOI (10.1021/acs.estlett.5b00116)
ChEBI Ontology
Outgoing Relation(s)
Polycavernoside D (CHEBI:227236) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,5R,7R,13S,15S)-15-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-3,5-dimethoxyoxan-2-yl]oxy-4-hydroxy-5,8,8,14,14-pentamethyl-9-[(1E,3E,5E)-nona-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione
Manual XrefsDatabases
40256771ChemSpider