CHEBI:173297 - Pubescenol

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 Pubescenol
ChEBI ID CHEBI:173297
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H40O10
Net Charge 0
Average Mass 584.662
Monoisotopic Mass 584.26215
InChI InChI=1S/C32H40O10/c1-18-14-15-30(7,8)27(37)25(39-21(4)33)16-19(2)28(40-22(5)34)32(38)29(41-24-12-10-9-11-13-24)20(3)17-31(32,26(18)36)42-23(6)35/h9-15,18,20,25,28-29,38H,2,16-17H2,1,3-8H3/b15-14+/t18-,20+,25?,28+,29+,31?,32-/m1/s1
InChIKey MTGQAODUFPLLOP-IAXITCCYSA-N
SMILES O(C12[C@](O)([C@@H](OC3=CC=CC=C3)[C@H](C1)C)[C@@H](OC(=O)C)C(CC(OC(=O)C)C(=O)C(C=C[C@H](C2=O)C)(C)C)=C)C(=O)C
ChEBI Ontology
Outgoing Pubescenol (CHEBI:173297) is a diterpenoid (CHEBI:23849)
IUPAC Name
[(1S,2S,5R,6E,13S,13aS)-3a,13-diacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenoxy-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-10-yl] acetate
Manual Xref Database
24846803 ChemSpider
View more database links