Structure Database (LMSD)

Common Name
Calofloride
Systematic Name
Synonyms
LM ID
LMPK12100058
Formula
C30H36O5
Exact Mass
Calculate m/z
476.256275
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)
YRAJBIXUJCADOI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H36O5/c1-7-20(6)26(32)25-27(33)24-22(21-11-9-8-10-12-21)17-23(31)35-29(24)30(28(25)34,15-13-18(2)3)16-14-19(4)5/h8-14,20,22,33H,7,15-17H2,1-6H3
SMILES (Click to copy)
C1(=O)C(C(=O)C(C)CC)=C(O)C2C(C3C=CC=CC=3)CC(=O)OC=2C1(C/C=C(\C)/C)C/C=C(\C)/C

Other Databases

CHEBI ID
197125
METABOLOMICS ID
FLNAQUNI0001
PubChem CID
21676132

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 497.13
Topological Polar Surface Area 82.74
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.68
Molar Refractivity 136.57

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Updated at
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