Structure Database (LMSD)

Systematic Name
(2S)-5,4'-Dihydroxy-7,3'-dimethoxyflavanone 4'-apiosyl-(1->2)-glucoside
Synonyms
LM ID
LMPK12140582
Formula
C28H34O15
Exact Mass
Calculate m/z
610.189775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
ZCPYLKAFDGTUCY-ORQUSZKTSA-N
InChi (Click to copy)
InChI=1S/C28H34O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-7,17,20,22-27,29-31,33-36H,8-11H2,1-2H3/t17-,20+,22+,23-,24+,25-,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1(OC)C=C(O)C2C(=O)C[C@@H](C3C=C(OC)C(O[C@H]4[C@H](O[C@H]5[C@@H]([C@@](CO)(CO5)O)O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FCDGS0002
PubChem CID
10579610

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 522.73
Topological Polar Surface Area 229.50
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 1.90
Molar Refractivity 146.58

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Created at
-
Updated at
26th Oct 2021