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Metasequirin D

CAT: 0804-HY-N3293Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N3293Size:1 Each
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Description
Metasequirin D is a Lignans product that can be isolated from the heartwoods of Sequoia sempervirens[1].
CAS Number
1264694-96-3
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/metasequirin-d.html
Smiles
COC1=C(O)C=CC(/C=C/[C@](C2=CC(OC)=C(O)C=C2)([H])[C@H](O)CO)=C1
Molecular Formula
C19H22O6
Molecular Weight
346.37
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Metasequirin D

Metasequirin D is a phenylpropanoid. It has a role as a metabolite.

CAS Number1264694-96-3
PubChem CID51040471
IUPAC Name(E,2S,3S)-3,5-bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol
Molecular FormulaC19H22O6
Molecular Weight346.4
XLogP2.2
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity415
SMILES
COC1=C(C=CC(=C1)/C=C/[C@@H](C2=CC(=C(C=C2)O)OC)[C@@H](CO)O)O
InChI
InChI=1S/C19H22O6/c1-24-18-9-12(4-7-15(18)21)3-6-14(17(23)11-20)13-5-8-16(22)19(10-13)25-2/h3-10,14,17,20-23H,11H2,1-2H3/b6-3+/t14-,17+/m0/s1
InChIKey
DCEHETRPHUXAHR-ORCRKBFJSA-N
Chemical Structure
2D Structure
2D structure of Metasequirin D
CAS: 1264694-96-3
CID: 51040471
Formula: C19H22O6
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass346.14163842
Monoisotopic Mass346.14163842
Topological Polar Surface Area99.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity415
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
PAC69496-01Metasequirin D

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