CHEBI:221993 - F-10863D

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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-10863D
ChEBI ID CHEBI:221993
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C42H54O14
Net Charge 0
Average Mass 782.880
Monoisotopic Mass 782.35136
InChI InChI=1S/C42H54O14/c1-28(18-16-24-31-22-13-9-14-23-31)32(53-29(2)43)25-17-27-40-34(45)35(42(56-40,39(49)50)41(51,38(47)48)36(55-40)37(46)52-3)54-33(44)26-15-7-5-4-6-10-19-30-20-11-8-12-21-30/h8-9,11-14,16,20-24,28,32,34-36,45,51H,4-7,10,15,17-19,25-27H2,1-3H3,(H,47,48)(H,49,50)/b24-16+/t28?,32?,34-,35-,36-,40+,41+,42-/m0/s1
InChIKey BTUBUBHKZNOKLU-VZIMLEIOSA-N
SMILES O=C(O)[C@@]1(O)[C@@]2(O[C@@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@H]1C(=O)OC)[C@H]([C@@H]2OC(=O)CCCCCCCCC4=CC=CC=C4)O)C(=O)O
Metabolite of Species Details
Mollisia (NCBI:txid86026) See: PubMed
ChEBI Ontology
Outgoing F-10863D (CHEBI:221993) has functional parent hexacarboxylic acid (CHEBI:59359)
F-10863D (CHEBI:221993) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1R,3R,4S,5R,6S,7S)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
Manual Xref Database
78438231 ChemSpider
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