CHEBI:216332 - Fusacandin B

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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 B
ChEBI ID CHEBI:216332
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H60O20
Net Charge 0
Average Mass 872.911
Monoisotopic Mass 872.36779
InChI InChI=1S/C41H60O20/c1-2-3-4-5-6-7-9-12-22(46)13-10-8-11-14-28(49)59-38-35(55)37(29-21(17-42)15-23(47)16-24(29)48)56-27(20-45)36(38)60-41-39(33(53)31(51)26(19-44)58-41)61-40-34(54)32(52)30(50)25(18-43)57-40/h6-12,14-16,22,25-27,30-48,50-55H,2-5,13,17-20H2,1H3/b7-6+,10-8+,12-9+,14-11+/t22?,25-,26-,27-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39-,40+,41+/m1/s1
InChIKey DEPSCDXHCFJSQZ-QICRFORPSA-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)CO)[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 B (CHEBI:216332) is a sophorolipid (CHEBI:51075)
IUPAC Name
[(2S,3S,4R,5R,6R)-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
Manual Xref Database
8638759 ChemSpider
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