CHEBI:216730 - F-16438 F

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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 F-16438 F
ChEBI ID CHEBI:216730
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C45H68O21
Net Charge 0
Average Mass 945.018
Monoisotopic Mass 944.42531
InChI InChI=1S/C45H68O21/c1-26(18-15-13-11-9-7-5-4-6-8-10-12-14-16-20-30(49)22-29-19-17-21-31(50)36(29)43(58)59)62-44(60)41(63-27(2)47)39(56)38(55)33(25-61-35(53)23-34(51)52)66-45-42(64-28(3)48)40(57)37(54)32(24-46)65-45/h17,19,21,26,32-33,37-42,45-46,50,54-57H,4-16,18,20,22-25H2,1-3H3,(H,51,52)(H,58,59)/t26?,32?,33-,37-,38-,39+,40?,41+,42?,45+/m1/s1
InChIKey WUZSQJRSRAQNGI-QTKGPGJESA-N
SMILES O=C(O)C1=C(O)C=CC=C1CC(=O)CCCCCCCCCCCCCCCC(OC(=O)[C@@H](OC(=O)C)[C@@H](O)[C@H](O)[C@H](O[C@@H]2OC([C@@H](O)C(C2OC(=O)C)O)CO)COC(=O)CC(=O)O)C
Metabolite of Species Details
Gloeoporus dichrous (NCBI:txid329018) See: PubMed
ChEBI Ontology
Outgoing F-16438 F (CHEBI:216730) has functional parent pentacarboxylic acid (CHEBI:35743)
F-16438 F (CHEBI:216730) is a organooxygen compound (CHEBI:36963)
IUPAC Name
2-[18-[(2S,3S,4S,5R)-2-acetyloxy-5-[(2S,5S)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-carboxyacetyl)oxy-3,4-dihydroxyhexanoyl]oxy-2-oxononadecyl]-6-hydroxybenzoic acid
Manual Xref Database
78445197 ChemSpider
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