Basic information
- CAS
22489-66-3- Standard SMILES
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]21- InChIKey
YGMIBVIKXJJQQJ-MSOSQAFRSA-N- Molecular formula
- C15H18O4
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.12050905
Overview
Grosshemin is a sesquiterpene lactone.
Names & identifiers
- Preferred name
- (3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)azuleno(4,5-b)furan-2,8(3H,4H)-dione
- IUPAC
- (3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
- English name
- Azuleno[4,5-b]furan-2,8(3H,4H)-dione,octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR,4S,6aR,9S,9aR,9bR)-
- Molecular formula
- C15H18O4
- Molecular weight
- 262.3
Names & synonyms
Grosheimin22489-66-3ML3SLU81RHNSC-295425(3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione(3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno(4,5-b)furan-2,8-dioneRefChem:38277(3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)azuleno(4,5-b)furan-2,8(3H,4H)-dioneGrossheminGrossheiminNSC 295425Azuleno[4,5-b]furan-2,8(3H,4H)-dione, octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR,4S,6aR,9S,9aR,9bR)-
Show more names
Azuleno[4,5-b]furan-2,8(3H,4H)-dione,octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR,4S,6aR,9S,9aR,9bR)-
UNII-ML3SLU81RHGrosheminAZULENO(4,5-B)FURAN-2,8(3H,4H)-DIONE, OCTAHYDRO-4-HYDROXY-9-METHYL-3,6-BIS(METHYLENE)-, (3AR,4S,6AR,9S,9AR,9BR)-MLS001164143CHEBI:5547CHEMBL271958orb1942510SCHEMBL1711489
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 492
Physicochemical properties
- LogP
- 0.27 · 0.270 (est)
- FDA UNII
- 3 SLU81RH · ML3SLU81RH
Chemistry & industry
Applications
UsesGrosshemin (Grosshemine) is a natural compound found in the Siberian population of Centaurea scabiosa[1].
Upstream & downstream products
Upstream raw materials
Suppliers5 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
成都草源康生物科技有限公司13438898246 13438898246 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
四川恒诚致远生物科技有限公司18113192475 18113192475 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
Additional notes
DefinitionChEBI: Grosshemin is a sesquiterpene lactone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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