CHEBI:144394 - Acanthifolicin

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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 Acanthifolicin
ChEBI ID CHEBI:144394
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
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Formula C44H68O13S
Net Charge 0
Average Mass 837.071
Monoisotopic Mass 836.438
InChI InChI=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
InChIKey PBZVIYIWLYRXNM-ZGRMKTROSA-N
SMILES S1[C@@]2(C[C@@H]([C@@H](/C=C/[C@@H]3O[C@@]4(O[C@H]5[C@H](O)C(=C)[C@@H](C(O)C[C@@H]([C@H]6O[C@]7(OCCCC7)CC[C@H]6C)C)O[C@@H]5CC4)CC3)C)O[C@@]8([C@H]12)O[C@@H](CC[C@H]8O)C[C@@](O)(C(=O)O)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in liver (BTO:0000759). of strain BALB/c [EFO:0000602] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
C20006 KEGG COMPOUND
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