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Ambuic acid

CAT: 0862-GL8920-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0862-GL8920-1mgSize:1 mg
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CAS Number
340774-69-8
Molecular Formula
C19H26O6
Molecular Weight
350.4
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

Ambuic Acid

a highly functionalized cyclohexenone, isolated from Pestalotiopsis sp. and Monochaetia sp.; structure in first source

CAS Number340774-69-8
PubChem CID11152290
IUPAC Name(E)-4-[(1R,5R,6R)-3-[(E)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
Molecular FormulaC19H26O6
Molecular Weight350.4
XLogP2
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count25
Formal Charge0
Complexity630
SMILES
CCCCC/C=C/C1=C([C@H]([C@@H]2[C@](C1=O)(O2)C/C=C(\C)/C(=O)O)O)CO
InChI
InChI=1S/C19H26O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h7-9,15,17,20-21H,3-6,10-11H2,1-2H3,(H,23,24)/b8-7+,12-9+/t15-,17-,19+/m1/s1
InChIKey
UDSQZJMGPSRCEM-HDKVZZTHSA-N
Chemical Structure
2D Structure
2D structure of Ambuic Acid
CAS: 340774-69-8
CID: 11152290
Formula: C19H26O6
MW: 350.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.4
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass350.17293854
Monoisotopic Mass350.17293854
Topological Polar Surface Area107 Ų
Heavy Atom Count25
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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