Structure Database (LMSD)

Common Name
Poinsettifolin A
Systematic Name
Synonyms
LM ID
LMPK12112296
Formula
C30H32O7
Exact Mass
Calculate m/z
504.214805
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MDRSLFCGMSYIKU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H32O7/c1-16(2)7-6-13-30(5)14-12-20-28(37-30)19(10-8-17(3)4)24(33)23-25(34)26(35)27(36-29(20)23)18-9-11-21(31)22(32)15-18/h7-9,11-12,14-15,31-33,35H,6,10,13H2,1-5H3
SMILES (Click to copy)
C1(O)C(C/C=C(/C)\C)=C2OC(C)(CC/C=C(\C)/C)C=CC2=C2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=12

Other Databases

CHEBI ID
179726
METABOLOMICS ID
FL5FACNP0004
PubChem CID
10649183

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 488.81
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 7.01
Molar Refractivity 142.76

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Updated at
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