Structure Database (LMSD)

Common Name
Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate
Systematic Name
Synonyms
LM ID
LMPK12110550
Formula
C36H36O19
Exact Mass
Calculate m/z
772.185085
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)
QWGBDMJTBSBVRW-FQFJNJAPSA-N
InChi (Click to copy)
InChI=1S/C36H36O19/c37-11-23-29(46)32(49)35(55-25(44)6-2-13-1-4-15(39)16(40)7-13)34(52-23)27-19(43)10-22-26(30(27)47)18(42)9-21(51-22)14-3-5-20(17(41)8-14)53-36-33(50)31(48)28(45)24(12-38)54-36/h1-10,23-24,28-29,31-41,43,45-50H,11-12H2/b6-2+/t23-,24-,28-,29-,31+,32+,33-,34+,35-,36-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FACDS0017
PubChem CID
44257987

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 646.29
Topological Polar Surface Area 331.10
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 2.99
Molar Refractivity 188.40

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Created at
-
Updated at
3rd Nov 2021