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11,13-Dihydrolactucin

CAT: 0931-T124142-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T124142-01Size:1 mg
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CAS Number
83117-63-9
Target
Others
Related Pathways
Others
Bioactivity
11,13-Dihydrolactucin is a natural sesquiterpene lactone applicable for biochemical experiments and drug synthesis research.
Smiles
C(O)C=1[C@@]2([C@@]3([C@]([C@H](C)C(=O)O3)([C@@H](O)CC(C)=C2C(=O)C1)[H])[H])[H]
Molecular Formula
C15H18O5
Molecular Weight
278.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

11beta,13-Dihydrolactucin

11beta,13-dihydrolactucin is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory. It has a role as a plant metabolite. It is a primary alcohol, a secondary alcohol, a cyclic terpene ketone, a sesquiterpene lactone, an azulenofuran and an enone. It is functionally related to a lactucin.

CAS Number83117-63-9
PubChem CID9970764
IUPAC Name(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Molecular FormulaC15H18O5
Molecular Weight278.30
XLogP-0.6
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity544
SMILES
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)O
InChI
InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1
InChIKey
ZHZZKRDEPZMPLJ-WLVQVHLUSA-N
Chemical Structure
2D Structure
2D structure of 11beta,13-Dihydrolactucin
CAS: 83117-63-9
CID: 9970764
Formula: C15H18O5
MW: 278.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.30
XLogP3-0.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass278.11542367
Monoisotopic Mass278.11542367
Topological Polar Surface Area83.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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