CHEBI:202289 - Halymecin A

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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 Halymecin A
ChEBI ID CHEBI:202289
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C42H76O14
Net Charge 0
Average Mass 805.056
Monoisotopic Mass 804.52351
InChI InChI=1S/C42H76O14/c1-6-10-14-18-31(44)22-32(45)26-40(50)54-36(20-16-12-8-3)24-34(47)27-41(51)56-37(21-17-13-9-4)28-38(53-30(5)43)29-42(52)55-35(19-15-11-7-2)23-33(46)25-39(48)49/h31-38,44-47H,6-29H2,1-5H3,(H,48,49)/t31-,32-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKey OHOMGNIITZEKKL-NCUMTQOVSA-N
SMILES O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCCC)C[C@H](OC(=O)C)C[C@H](OC(=O)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@H](O)CCCCC)CCCCC)CCCCC
Metabolite of Species Details
Fusarium (NCBI:txid5506) See: PubMed
ChEBI Ontology
Outgoing Halymecin A (CHEBI:202289) has functional parent hexacarboxylic acid (CHEBI:59359)
Halymecin A (CHEBI:202289) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3R,5R)-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-5-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxydecanoyl]oxy-3-hydroxydecanoic acid
Manual Xref Database
8708770 ChemSpider
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