Structure Database (LMSD)

Common Name
Isoschaftoside 2'''-ferulate
Systematic Name
Synonyms
LM ID
LMPK12110256
Formula
C36H36O17
Exact Mass
Calculate m/z
740.195255
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)
MBGNCPLGMURTMM-LXLNSSKASA-N
InChi (Click to copy)
InChI=1S/C36H36O17/c1-49-21-10-14(2-8-17(21)39)3-9-23(42)53-36-32(48)28(44)22(12-37)52-35(36)26-30(46)25(34-31(47)27(43)19(41)13-50-34)29(45)24-18(40)11-20(51-33(24)26)15-4-6-16(38)7-5-15/h2-11,19,22,27-28,31-32,34-39,41,43-48H,12-13H2,1H3/b9-3+/t19-,22+,27-,28+,31+,32-,34-,35-,36+/m0/s1
SMILES (Click to copy)
O([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O)C([C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)=C(O)C2C(=O)C=C(C3C=CC(O)=CC=3)OC=21)C(=O)/C=C/C1C=CC(O)=C(OC)C=1

Other Databases

METABOLOMICS ID
FL3FAACS0063
PubChem CID
44257712

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 628.71
Topological Polar Surface Area 290.64
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 3.70
Molar Refractivity 184.59

Admin

Created at
-
Updated at
15th Dec 2021