Structure Database (LMSD)

Common Name
(-)-Sativan
Systematic Name
Synonyms
LM ID
LMPK12080025
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
TUXCLJQCYVCGDW-LBPRGKRZSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC[C@@]([H])(C3=CC=C(OC)C=C3OC)CC=2C=C1

Other Databases

KEGG ID
C10526
CHEBI ID
115
METABOLOMICS ID
FLIC1LNS0002
PubChem CID
170570

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 263.10
Topological Polar Surface Area 49.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.41
Molar Refractivity 80.08

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Updated at
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