CHEBI:204054 - Fusacandin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Fusacandin A
ChEBI ID CHEBI:204054
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H74O21
Net Charge 0
Average Mass 1023.132
Monoisotopic Mass 1022.47226
InChI InChI=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
InChIKey XRQGNAQBXJWDHO-QLSFIZDISA-N
SMILES O=C(O[C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)O)COC(=O)/C=C/C=C\CCCCC)[C@H](O[C@H]([C@@H]1O)C4=C(O)C=C(O)C=C4CO)CO)/C=C/C=C/CC(O)/C=C/C=C/CCCCC
Metabolite of Species Details
Fusarium sambucinum (NCBI:txid5128) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
7987678 ChemSpider
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