marneral
CHEBI:63465 EXACT SEEDED
What these status tags mean
Curation status describes a workflow state. SEEDED means the record entered through the source-seeding workflow; it does not imply that no later curation occurred. PROPOSED marks an addition awaiting review; REVIEWED records curator sign-off on identity, structure, filing class and producer claims; DEPRECATED retains a superseded or out-of-scope record. These are workflow decisions, not independently verified human review. Agent-assisted contributions may appear in the record history.
Grounding describes the identifier mapping: EXACT uses an ontology identity asserted by the source; MINTED keeps a local identifier when no defensible ontology identity is available; REVIEW_NEEDED flags an exact structure whose ontology identity needs adjudication. The grounding note retains any unresolved alternatives. These tags do not establish the strength of producer or activity evidence.
A triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer).
Structure
| Standard InChIKey | VNBRFEUEYRHQBM-OPEBEUCHSA-N |
|---|---|
| SMILES | C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCC=O |
| Stereochemistry | fully defined |
| Cross-references | pubchem:25001002 |
Filing pathway
Terpenoids — computed by NPClassifier npclassifier.gnps2.org@2026-09-07, which is why it is pinned rather than recomputed. The gene cluster's asserted class is terpene, from MIBiG.
Producer organisms 1
A claim that this taxon makes the compound. The basis says what the evidence addressed — a knockout and a database assertion are not the same claim.
| Taxon | Basis | Cluster | Evidence |
|---|---|---|---|
| Arabidopsis thaliana NCBITaxon:3702 |
BGC_CORRELATED | mibig:BGC0000669 | PMID:21876149 |
Occurrences 0
None cited.
Biosynthetic gene clusters 1
| Accession | Host | Locus evidence | Genome |
|---|---|---|---|
| mibig:BGC0000669 | Arabidopsis thaliana NCBITaxon:3702 |
CLUSTER_DEMONSTRATED | genbank:NC_003076.8 |
A locus claim and a taxon claim are different questions. Heterologous expression settles the first and leaves the second where the isolation report left it.
Biosynthesis curated
Written by a curator with claim-level evidence on each step; not derived from a source. This is what the rest of the record exists to support.
| Step | Enzyme | Reaction | Substrate → product | Evidence |
|---|---|---|---|---|
| 1 | Marneral synthase UniProtKB:Q9FJV8 |
RHEA:31875 | CHEBI:15441 → CHEBI:63465 | DOI:10.1002/anie.200503420 |
Step 1: Arabidopsis thaliana MRN1/At5g42600 cyclizes (S)-2,3-epoxysqualene to marneral.
Mechanism & Biosynthesis Overview
Causal graph — biosynthesis 3 nodes, 2 edges
Arabidopsis thaliana marneral biosynthesis graph for MRN1-catalyzed cyclization of (S)-2,3-epoxysqualene to marneral.
| Subject | Predicate | Object | Notes | Evidence |
|---|---|---|---|---|
| (S)-2,3-epoxysqualene | is cyclized by | MRN1 | DOI:10.1002/anie.200503420
|
|
| MRN1 | forms | marneral | DOI:10.1002/anie.200503420
|
Every edge carries its own citation; an uncited edge is refused by the corpus tests.
Explore across X-Mech
Provenance
| Source concept | Source | Version |
|---|---|---|
| BGC0000669 | MIBIG | 3 |
| CHEBI:63465 | CHEBI | 3-star |
This page is generated from data/natural_products/terpenoids/marneral.yaml, which is generated from the committed inventories. Neither is edited by hand.