Structure Database (LMSD)

Common Name
Isoorientin 3',6''-di-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110545
Formula
C33H40O21
Exact Mass
Calculate m/z
772.206215
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)
VHGKNSZMVHWQIV-XARHQOGQSA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c34-6-16-21(39)26(44)29(47)32(53-16)49-8-18-23(41)25(43)28(46)31(51-18)20-12(38)5-15-19(24(20)42)11(37)4-13(50-15)9-1-2-10(36)14(3-9)52-33-30(48)27(45)22(40)17(7-35)54-33/h1-5,16-18,21-23,25-36,38-48H,6-8H2/t16-,17-,18-,21-,22-,23-,25+,26+,27+,28-,29-,30-,31+,32-,33-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1

Other Databases

METABOLOMICS ID
FL3FACDS0012
PubChem CID
44257982

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 365.79
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 0.86
Molar Refractivity 181.41

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Created at
-
Updated at
3rd Nov 2021