Structure Database (LMSD)

Common Name
Isoetin 7-glucoside-2'-(4''-acetylxyloside)
Systematic Name
Synonyms
LM ID
LMPK12110887
Formula
C28H30O17
Exact Mass
Calculate m/z
638.148305
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)
GBYRRWUDRLYBIP-VRHOXXQNSA-N
InChi (Click to copy)
InChI=1S/C28H30O17/c1-9(30)41-20-8-40-27(25(38)23(20)36)44-17-5-13(32)12(31)4-11(17)16-6-15(34)21-14(33)2-10(3-18(21)43-16)42-28-26(39)24(37)22(35)19(7-29)45-28/h2-6,19-20,22-29,31-33,35-39H,7-8H2,1H3/t19-,20-,22-,23+,24+,25-,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](OC(=O)C)CO4)=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FALGS0006
PubChem CID
14841193

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 524.13
Topological Polar Surface Area 279.64
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.19
Molar Refractivity 150.94

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Created at
-
Updated at
27th Sep 2021