Structure Database (LMSD)

Common Name
Cycloheterophyllin
Systematic Name
Synonyms
LM ID
LMPK12110921
Formula
C30H30O7
Exact Mass
Calculate m/z
502.199155
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)
ZZPIXEJZTXAVCX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C3C(/C=C(/C)\C)OC4C=C(O)C(O)=CC=4C=3OC=1C=2C/C=C(\C)/C

Other Databases

HMDB ID
HMDB0030685
CHEBI ID
175844
METABOLOMICS ID
FL3FALNP0010
PubChem CID
5316250

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 465.55
Topological Polar Surface Area 113.50
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 7.86
Molar Refractivity 143.21

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Updated at
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