Structure Database (LMSD)

Common Name
Orientin 7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110536
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
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)
SPAHGZOYBCREJA-WIQAIWCDSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-6-15-19(34)21(36)23(38)26(41-15)18-14(42-27-24(39)22(37)20(35)16(7-29)43-27)5-12(33)17-11(32)4-13(40-25(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-24,26-31,33-39H,6-7H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACDS0003
PubChem CID
101618939

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 284.57
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 1.32
Molar Refractivity 145.73

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Created at
-
Updated at
30th Sep 2021