Structure Database (LMSD)

Common Name
Safflomin C
Systematic Name
Synonyms
LM ID
LMPK12120408
Formula
C30H30O14
Exact Mass
Calculate m/z
614.16356
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CCEKPTFNQKNHKZ-XCVCLJGOSA-N
InChi (Click to copy)
InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-33,37-41,43H,11-12H2,(H,35,36)/b10-3+
SMILES (Click to copy)
C1C(C(CC(O)=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3O)(O)C(=O)C(C(/C=C/C3C=CC(O)=CC=3)=O)=C2O)=CC=C(O)C=1

Other Databases

HMDB ID
HMDB0034052
CHEBI ID
140765
METABOLOMICS ID
FL1CQUCN0001
PubChem CID
42607658

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 547.70
Topological Polar Surface Area 264.81
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 1.72
Molar Refractivity 151.84

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Updated at
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