CHEBI:216518 - Citrifuran D

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Citrifuran D
ChEBI ID CHEBI:216518
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H32O9
Net Charge 0
Average Mass 512.555
Monoisotopic Mass 512.20463
InChI InChI=1S/C28H32O9/c1-6-7-8-9-10-28(5)25(30)21(26(31)32)18(37-28)12-16-11-17-20-19(13(2)15(4)35-17)14(3)23(29)22(27(33)34)24(20)36-16/h7-10,13,15-17,29H,6,11-12H2,1-5H3,(H,31,32)(H,33,34)/b8-7+,10-9+/t13-,15-,16+,17+,28-/m1/s1
InChIKey FSZTXWQONBPXBO-MHXFVIJRSA-N
SMILES O=C1C(=C(C[C@H]2OC3=C(C(O)=C(C)C4=C3[C@H](C2)O[C@H](C)[C@H]4C)C(=O)O)O[C@@]1(/C=C/C=C/CC)C)C(=O)O
Metabolite of Species Details
Aspergillusspecies (NCBI:txid5065) See: PubMed
ChEBI Ontology
Outgoing Citrifuran D (CHEBI:216518) is a benzenes (CHEBI:22712)
Citrifuran D (CHEBI:216518) is a carbonyl compound (CHEBI:36586)
IUPAC Name
(3S,5S,7R,8S)-3-[[(5R)-3-carboxy-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxouran-2-yl]methyl]-11-hydroxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-12-carboxylic acid
Manual Xref Database
78441753 ChemSpider
View more database links