Structure Database (LMSD)

Systematic Name
5,7,2',5'-Tetrahydroxyflavanone 7-O-rutinoside
Synonyms
LM ID
LMPK12140107
Formula
C27H32O15
Exact Mass
Calculate m/z
596.174125
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)
WGQQLWYEBJNTFC-GDRLQRQZSA-N
InChi (Click to copy)
InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)12-4-10(28)2-3-13(12)29/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1C(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)=CC2OC(C3C(O)=CC=C(O)C=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FA8GS0002
PubChem CID
42607842

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 505.43
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.69
Molar Refractivity 141.42

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Created at
-
Updated at
24th Sep 2021