Structure Database (LMSD)

Systematic Name
(2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-galloylglucoside)
Synonyms
LM ID
LMPK12140388
Formula
C28H26O15
Exact Mass
Calculate m/z
602.127175
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)
SHPCBRSOJXQRDY-RKLFNRSMSA-N
InChi (Click to copy)
InChI=1S/C28H26O15/c29-13-2-1-10(3-14(13)30)19-8-16(32)22-15(31)6-12(7-20(22)42-19)41-28-26(38)25(37)24(36)21(43-28)9-40-27(39)11-4-17(33)23(35)18(34)5-11/h1-7,19,21,24-26,28-31,33-38H,8-9H2/t19-,21+,24+,25-,26+,28+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C3C=C(O)C(O)=C(O)C=3)O2)C=C(O)C2C(=O)C[C@@H](C3C=CC(O)=C(O)C=3)OC=2C=1

Other Databases

CHEBI ID
85145
METABOLOMICS ID
FL2FACGS0019
PubChem CID
10930068

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 501.27
Topological Polar Surface Area 257.27
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.39
Molar Refractivity 142.27

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Created at
-
Updated at
26th Oct 2021