CHEBI:213393 - 12,13-Deoxyroridin E

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 12,13-Deoxyroridin E
ChEBI ID CHEBI:213393
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H38O7
Net Charge 0
Average Mass 498.616
Monoisotopic Mass 498.26175
InChI InChI=1S/C29H38O7/c1-18-10-12-29-17-34-27(32)15-19(2)11-13-33-22(21(4)30)8-6-7-9-26(31)36-24-16-23(35-25(29)14-18)20(3)28(24,29)5/h6-9,14-15,21-25,30H,3,10-13,16-17H2,1-2,4-5H3/b8-6+,9-7-,19-15+/t21-,22-,23-,24-,25-,28-,29-/m1/s1
InChIKey QRZOAFBSHUOELI-YLAZPCKSSA-N
SMILES O=C1OC[C@@]23[C@@]4(C(=C)[C@H](O[C@@H]2C=C(C)CC3)C[C@H]4OC(=O)C=CC=C[C@@H](OCCC(=C1)C)[C@H](O)C)C
Metabolite of Species Details
Paramyrothecium roridum (NCBI:txid1859971) See: PubMed
ChEBI Ontology
Outgoing 12,13-Deoxyroridin E (CHEBI:213393) is a oxacycle (CHEBI:38104)
IUPAC Name
(1R,3R,8R,12E,17R,18E,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-11,22-dione
Manual Xref Database
8800513 ChemSpider
View more database links