Structure Database (LMSD)

Common Name
Tomentolide A
Systematic Name
Synonyms
LM ID
LMPK12100026
Formula
C25H22O5
Exact Mass
Calculate m/z
402.146725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JCKXVEVCXNXGQW-KGLIPLIRSA-N
InChi (Click to copy)
InChI=1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14+/m1/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C1O[C@@H](C)[C@@H](C)C(=O)C2=1

Other Databases

CHEBI ID
188089
METABOLOMICS ID
FLNAA9NP0005
PubChem CID
44257541

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 364.11
Topological Polar Surface Area 69.88
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.72
Molar Refractivity 116.38

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Updated at
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