Structure Database (LMSD)

Common Name
(-)-Nissolin
Systematic Name
Synonyms
LM ID
LMPK12070051
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FPRVFTCYJRERLF-FZMZJTMJSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-19-16-12(18)5-4-9-11-7-20-13-6-8(17)2-3-10(13)14(11)21-15(9)16/h2-6,11,14,17-18H,7H2,1H3/t11-,14-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC[C@@]3([H])C4C=CC(O)=C(OC)C=4O[C@@]3([H])C=2C=C1

Other Databases

KEGG ID
C10508
CHEBI ID
105
METABOLOMICS ID
FLID1CNS0002
PubChem CID
442812

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 242.23
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.00
Molar Refractivity 74.86

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Updated at
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