Structure Database (LMSD)

Common Name
Heterophyllin
Systematic Name
Synonyms
LM ID
LMPK12110929
Formula
C30H32O7
Exact Mass
Calculate m/z
504.214805
Status
Curated
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)
CBYLXVCMCVXUQQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H32O7/c1-15(2)7-9-17-25(34)24-26(35)18-11-12-30(5,6)37-28(18)19(10-8-16(3)4)29(24)36-27(17)20-13-22(32)23(33)14-21(20)31/h7-8,11-14,31-33,35H,9-10H2,1-6H3
SMILES (Click to copy)
C12C(=O)C(C/C=C(\C)/C)=C(C3C=C(O)C(O)=CC=3O)OC=1C(C/C=C(\C)/C)=C1OC(C)(C)C=CC1=C2O

Other Databases

HMDB ID
HMDB0034660
CHEBI ID
171988
METABOLOMICS ID
FL3FALNP0018
PubChem CID
14557105

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 477.91
Topological Polar Surface Area 122.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 7.67
Molar Refractivity 145.21

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Updated at
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