Structure Database (LMSD)

Systematic Name
5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside
Synonyms
LM ID
LMPK12140616
Formula
C27H32O16
Exact Mass
Calculate m/z
612.16904
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)
YIVXUBJSZSRYMU-BPQPTMSLSA-N
InChi (Click to copy)
InChI=1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2/t12?,15-,16-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2C(=O)CC(C3C=CC(O)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FEAGS0002
PubChem CID
42608099

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 514.22
Topological Polar Surface Area 271.73
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 0.60
Molar Refractivity 143.42

Admin

Created at
-
Updated at
23rd Sep 2021