Structure Database (LMSD)

Common Name
3,8-Di-C-glucopyranosyldiosmetin
Systematic Name
Synonyms
LM ID
LMPK12110806
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
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)
OZSVEJJFZRCNON-XBSBESLBSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-41-12-3-2-8(4-9(12)31)25-17(28-24(40)22(38)19(35)14(7-30)43-28)20(36)15-10(32)5-11(33)16(26(15)44-25)27-23(39)21(37)18(34)13(6-29)42-27/h2-5,13-14,18-19,21-24,27-35,37-40H,6-7H2,1H3/t13-,14-,18-,19-,21+,22+,23-,24-,27+,28+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(O)C(OC)=CC=3)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAECS0006
PubChem CID
102153741

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 284.57
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 1.38
Molar Refractivity 150.09

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Created at
-
Updated at
28th Nov 2021