Structure Database (LMSD)

Common Name
Calyxin C
Systematic Name
2,3-Dihydro-7-hydroxy-8-[(1S,2E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)-2-heptenyl]-2-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140541
Formula
C35H34O8
Exact Mass
Calculate m/z
582.22537
Status
Active
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)
IVPRDSPYDXWXMB-KOSXQLOASA-N
InChi (Click to copy)
InChI=1S/C35H34O8/c1-42-32-20-29(40)33(35-34(32)30(41)19-31(43-35)23-10-17-27(39)18-11-23)28(22-8-15-26(38)16-9-22)4-2-3-24(36)12-5-21-6-13-25(37)14-7-21/h2,4,6-11,13-18,20,24,28,31,36-40H,3,5,12,19H2,1H3/b4-2+/t24-,28+,31?/m1/s1
SMILES (Click to copy)
C1(O)C=C(OC)C2C(=O)CC(C3C=CC(O)=CC=3)OC=2C=1[C@@H](/C=C/C[C@H](CCC1C=CC(O)=CC=1)O)C1C=CC(O)=CC=1

Other Databases

METABOLOMICS ID
FL2FBANC0001
PubChem CID
10460896

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 542.02
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 6.58
Molar Refractivity 161.74

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Updated at
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