Structure Database (LMSD)

Common Name
Isoorientin 3'-O-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12110548
Formula
C33H40O21
Exact Mass
Calculate m/z
772.206215
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)
PGJDQQSZDGMHNC-FAAXEDJASA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c34-6-16-21(40)25(44)28(47)30(50-16)20-12(39)5-15-19(24(20)43)11(38)4-13(49-15)9-1-2-10(37)14(3-9)51-33-31(27(46)23(42)18(8-36)53-33)54-32-29(48)26(45)22(41)17(7-35)52-32/h1-5,16-18,21-23,25-37,39-48H,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]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[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)O1

Other Databases

METABOLOMICS ID
FL3FACDS0015
PubChem CID
44257985

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