Structure Database (LMSD)

Common Name
Skullcapflavone I 2'-(4''-E-Cinnamoylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111301
Formula
C32H30O12
Exact Mass
Calculate m/z
606.17373
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)
CJSBAQYZHSTGQK-PHSRULNJSA-N
InChi (Click to copy)
InChI=1S/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-31(26)30(23)40-2)18-10-6-7-11-21(18)42-32-28(38)27(37)29(24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-29,32-33,35,37-38H,16H2,1-2H3/b13-12+/t24-,27-,28-,29-,32-/m1/s1
SMILES (Click to copy)
C1(OC)C(OC)=C2OC(C3C=CC=CC=3O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C4C=CC=CC=4)[C@@H](CO)O3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FF8GS0012
PubChem CID
11767218

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 527.92
Topological Polar Surface Area 176.42
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 5.24
Molar Refractivity 159.59

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Created at
-
Updated at
15th Nov 2021