Structure Database (LMSD)

Common Name
Diplotropin
Systematic Name
Synonyms
LM ID
LMPK12020220
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
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)
DUBHYVXCUVFSJU-XFQXTVEOSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-22-16-13-10-11-26-17(13)21(25-4)19-14(16)18(23-2)20(24-3)15(27-19)12-8-6-5-7-9-12/h5-11,15,18,20H,1-4H3/t15-,18-,20-/m1/s1
SMILES (Click to copy)
[C@@H]1(OC)[C@@H](C2C=CC=CC=2)OC2=C(OC)C3OC=CC=3C(OC)=C2[C@H]1OC

Other Databases

METABOLOMICS ID
FL6DF9NF0001
PubChem CID
9549057

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 323.98
Topological Polar Surface Area 61.36
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.57
Molar Refractivity 100.19

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Updated at
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