Structure Database (LMSD)

Common Name
Ortin-4alpha-ol 8-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12020189
Formula
C16H16O6
Exact Mass
Calculate m/z
304.09469
Status
Curated
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)
GTCSLCFHBRXPGV-HZSPNIEDSA-N
InChi (Click to copy)
InChI=1S/C16H16O6/c1-21-16-11(18)7-6-10-12(19)13(20)14(22-15(10)16)8-2-4-9(17)5-3-8/h2-7,12-14,17-20H,1H3/t12-,13+,14-/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2O[C@H](C3C=CC(O)=CC=3)[C@@H](O)[C@H](O)C=2C=C1

Other Databases

CHEBI ID
193444
METABOLOMICS ID
FL6D3ANS0004
PubChem CID
44257146

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 263.38
Topological Polar Surface Area 101.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 1.92
Molar Refractivity 77.61

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Updated at
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