CHEBI:70533 - (22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol

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ChEBI Name (22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol
ChEBI ID CHEBI:70533
Definition A natural product found in Melia toosendan.
Stars This entity has been manually annotated by a third party.
Supplier Information ZINC000042852453
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Formula C28H44O3
Net Charge 0
Average Mass 428.64720
Monoisotopic Mass 428.32905
InChI InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20-,21+,22-,23-,24-,25-,26-,27-,28+/m1/s1
InChIKey VXOZCESVZIRHCJ-LBMRXTFASA-N
SMILES [H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@@H](C)C(C)C
Metabolite of Species Details
Melia toosendan (NCBI:txid71608) Found in fruit (BTO:0000486). 95% ethanolic extract of dried fruits 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.
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ChEBI Ontology
Outgoing (22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol (CHEBI:70533) has role metabolite (CHEBI:25212)
(22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol (CHEBI:70533) is a ergostanoid (CHEBI:50403)
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Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:dioxanes(CHEBI:46926); ISA:organic hydroxy compound(CHEBI:33822); ISA:secondary alcohol(CHEBI:35681);