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CHEBI:204054 - Fusacandin A

ChEBI IDCHEBI:204054
ChEBI NameFusacandin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H74O21
Net Charge0
Average Mass1023.132
Monoisotopic Mass1022.47226
SMILESCCCCC/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/CC(O)/C=C/C=C/CCCCC)[C@@H](O)[C@H](c3c(O)cc(O)cc3CO)O[C@@H]2CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C51H74O21/c1-3-5-7-9-11-13-16-20-31(55)21-17-15-19-23-38(59)70-48-45(65)47(39-30(26-52)24-32(56)25-33(39)57)67-35(28-54)46(48)71-51-49(72-50-44(64)42(62)40(60)34(27-53)68-50)43(63)41(61)36(69-51)29-66-37(58)22-18-14-12-10-8-6-4-2/h11-20,22-25,31,34-36,40-57,60-65H,3-10,21,26-29H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t31?,34-,35-,36-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49-,50+,51+/m1/s1
InChIKeyXRQGNAQBXJWDHO-QLSFIZDISA-N
Species of MetaboliteComponentSourceComments
Fusarium sambucinum (ncbitaxon:5128) - PubMed (7649856)
ChEBI Ontology
Outgoing Relation(s)
Fusacandin A (CHEBI:204054) is a sophorolipid (CHEBI:51075)
IUPAC Name 
[(2S,3S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-deca-2,4-dienoyl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
Manual XrefsDatabases
7987678ChemSpider