CHEBI:69565 - Yuanhuadine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Yuanhuadine
ChEBI ID CHEBI:69565
Definition A natural product found in Daphne genkwa.
Stars This entity has been manually annotated by a third party.
Supplier Information ZINC000059211766
Download Molfile XML SDF
Formula C32H42O10
Net Charge 0
Average Mass 586.66990
Monoisotopic Mass 586.27780
InChI InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1
InChIKey NHELFTYSELEEFD-SVAWBNMMSA-N
SMILES [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(O[C@]([H])([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCC
Metabolite of Species Details
Daphne genkwa (IPNI:831227-1) Found in flower (BTO:0000469). Isolated from chloroform soluble extract of flowers See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Yuanhuadine (CHEBI:69565) has role metabolite (CHEBI:25212)
Yuanhuadine (CHEBI:69565) is a diterpenoid (CHEBI:23849)
Synonyms Sources
(12-beta,22E,24E)-12-(acetyloxy)-22,23,24,25-tetradehydro-simplexin ChEBI
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-nonadien-1-yl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0(1,11).0(2,6).0(8,10 ).0(12,16)]nonadec-3-en-17-yl acetate ChEBI
Registry Number Type Source
76402-66-9 CAS Registry Number ChemIDplus
Citation
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:oxacycle(CHEBI:38104); ISA:ortho ester(CHEBI:71989); ISA:dioxanes(CHEBI:46926); ISA:tertiary alcohol(CHEBI:26878); ISA:dioxolane(CHEBI:39430); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:ketone(CHEBI:17087); ISA:organic hydroxy compound(CHEBI:33822); ISA:secondary alcohol(CHEBI:35681); ISA:carboxylic ester(CHEBI:33308); ISA:polyol(CHEBI:26191); ISA:organonitrogen compound(CHEBI:35352); ISA:ether(CHEBI:25698); ISA:epoxide(CHEBI:32955); ISA:primary alcohol(CHEBI:15734);