Structure Database (LMSD)

Common Name
Mesquitol-4alpha-ol 8-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12020194
Formula
C16H16O7
Exact Mass
Calculate m/z
320.089605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
ILQKGSIPOHRREM-HZSPNIEDSA-N
InChi (Click to copy)
InChI=1S/C16H16O7/c1-22-16-10(18)5-3-8-12(20)13(21)14(23-15(8)16)7-2-4-9(17)11(19)6-7/h2-6,12-14,17-21H,1H3/t12-,13+,14-/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)[C@H](O)C=2C=C1

Other Databases

CHEBI ID
193311
METABOLOMICS ID
FL6D3CNS0004
PubChem CID
44257149

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 272.17
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 1.63
Molar Refractivity 79.28

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Updated at
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