Structure Database (LMSD)

Common Name
Isocytisoside 2''-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110434
Formula
C28H32O15
Exact Mass
Calculate m/z
608.174125
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)
SOCPNUFNLVWPOH-ODEMIOGVSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-39-11-4-2-10(3-5-11)14-6-12(31)18-15(40-14)7-13(32)19(22(18)35)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(OC)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FABCS0003
PubChem CID
102147932

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 509.19
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.27
Molar Refractivity 148.85

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Created at
-
Updated at
3rd Oct 2021