Structure Database (LMSD)

Systematic Name
(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside)
Synonyms
LM ID
LMPK12140376
Formula
C30H28O13
Exact Mass
Calculate m/z
596.152995
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)
BPWQQRVJKWQVQP-LJYGTMIOSA-N
InChi (Click to copy)
InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)42-22-9-15(4-7-18(22)33)21-12-20(35)26-19(34)10-17(32)11-23(26)41-21/h1-11,21,24,27-34,37-39H,12-13H2/b8-3+/t21-,24+,27+,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C[C@@H](C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)C=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FACGS0018
PubChem CID
42607981

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 515.65
Topological Polar Surface Area 216.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.38
Molar Refractivity 148.65

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Created at
-
Updated at
26th Oct 2021