Structure Database (LMSD)

Common Name
Didymin
Systematic Name
Synonyms
  • Isosakuranetin-7-O-rutinoside
LM ID
LMPK12140337
Formula
C28H34O14
Exact Mass
Calculate m/z
594.19486
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
RMCRQBAILCLJGU-HIBKWJPLSA-N
InChi (Click to copy)
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=CC2O[C@H](C3C=CC(OC)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
176179
METABOLOMICS ID
FL2FABGS0005
PubChem CID
16760075

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 513.94
Topological Polar Surface Area 220.27
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.29
Molar Refractivity 144.64

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Created at
-
Updated at
7th Jun 2021