CHEBI:144414 - 12-epi-Scalaradial

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-epi-Scalaradial
ChEBI ID CHEBI:144414
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C27H40O4
Net Charge 0
Average Mass 428.605
Monoisotopic Mass 428.293
InChI InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23+,25-,26-,27+/m0/s1
InChIKey ADWFEADZGIHPDE-VYGQJASISA-N
SMILES O=C(O[C@H]1[C@@]2([C@H](C(=CC[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C1)(CCCC4(C)C)C)C)C=O)C=O)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in liver (BTO:0000759). of strain BALB/c [EFO:0000602] See: MetaboLights Study
ChEBI Ontology
Outgoing 12-epi-Scalaradial (CHEBI:144414) is a scalarane sesterterpenoid (CHEBI:59370)
IUPAC Name
[(4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-diormyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
Manual Xref Database
C19900 KEGG COMPOUND
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