Structure Database (LMSD)

Common Name
Tephrowatsin C
Systematic Name
Synonyms
LM ID
LMPK12140175
Formula
C21H24O5
Exact Mass
Calculate m/z
356.162375
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OHGGGSHTYPJICB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O5/c1-21(2,24)10-9-14-18(25-3)12-16(23)19-15(22)11-17(26-20(14)19)13-7-5-4-6-8-13/h4-8,12,17,23-24H,9-11H2,1-3H3
SMILES (Click to copy)
C1(OC)=C(CCC(O)(C)C)C2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
168000
METABOLOMICS ID
FL2FA9NI0012
PubChem CID
42607874

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 338.45
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.10
Molar Refractivity 98.55

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Updated at
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