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Hericenone I

CAT: 0013-GTR19255652-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255652-01Size:25 mg
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Description
Hericenone I (Compound 24) is an aromatic compound identified in Hericium erinaceum. It can be biosynthesized from Hericenone A through an acid-catalyzed cyclization reaction. Hericenone I holds potential for research into neurodegenerative diseases.
CAS Number
1094030-08-6
Smiles
O=C1OCC2=C3OC (C) (CC (=O) C=C (C) C) CCC3=C (OC) C=C12
Molecular Formula
C19H22O5
Molecular Weight
330.375
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hericenone I

Hericenone I is a monoterpenoid.

CAS Number1094030-08-6
PubChem CID50925549
IUPAC Name[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (Z)-octadec-9-enoate
Molecular FormulaC37H56O6
Molecular Weight596.8
XLogP11.3
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count25
Heavy Atom Count43
Formal Charge0
Complexity868
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC
InChI
InChI=1S/C37H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h13-14,22,24,26-27,41H,6-12,15-21,23,25,28H2,1-5H3/b14-13-,30-22+
InChIKey
WODZEWRMRMSHAK-BKGMUGDRSA-N
Chemical Structure
2D Structure
2D structure of Hericenone I
CAS: 1094030-08-6
CID: 50925549
Formula: C37H56O6
MW: 596.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.8
XLogP311.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count25
Exact Mass596.40768950
Monoisotopic Mass596.40768950
Topological Polar Surface Area89.9 Ų
Heavy Atom Count43
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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