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CHEBI:144394 - Acanthifolicin

ChEBI IDCHEBI:144394
ChEBI NameAcanthifolicin
Stars
Submittermwilliams
DownloadsMolfile
FormulaC44H68O13S
Net Charge0
Average Mass837.082
Monoisotopic Mass836.43806
SMILESC=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4C[C@@]5(C)S[C@H]5[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1C(O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
InChIInChI=1S/C44H68O13S/c1-24(32-23-41(6)38(58-41)44(55-32)33(46)12-11-29(54-44)22-40(5,50)39(48)49)9-10-28-14-18-43(53-28)19-15-31-37(57-43)34(47)27(4)36(52-31)30(45)21-26(3)35-25(2)13-17-42(56-35)16-7-8-20-51-42/h9-10,24-26,28-38,45-47,50H,4,7-8,11-23H2,1-3,5-6H3,(H,48,49)/b10-9+/t24-,25-,26+,28+,29+,30?,31-,32+,33-,34-,35+,36+,37-,38-,40-,41-,42+,43-,44+/m1/s1
InChIKeyPBZVIYIWLYRXNM-ZGRMKTROSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) MetaboLights (MTBLS586) Strain: BALB/c [EFO:0000602]
ChEBI Ontology
Outgoing Relation(s)
Acanthifolicin (CHEBI:144394) is a ketal (CHEBI:59777)
IUPAC Name 
(2R)-3-[(1S,2S,2'S,4S,5'R,6R)-4-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-5'-hydroxy-6-methylspiro[3-oxa-7-thiabicyclo[4.1.0]heptane-2,6'-oxane]-2'-yl]-2-hydroxy-2-methylpropanoic acid
Manual XrefsDatabases
C20006KEGG COMPOUND