Structure Database (LMSD)

Systematic Name
5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside)
Synonyms
LM ID
LMPK12140380
Formula
C34H44O19
Exact Mass
Calculate m/z
756.247685
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)
LMWHBZYEUQWDBE-QMPLCOHWSA-N
InChi (Click to copy)
InChI=1S/C34H44O19/c1-11-23(38)26(41)29(44)32(48-11)47-10-21-25(40)28(43)31(53-33-30(45)27(42)24(39)12(2)49-33)34(52-21)50-14-7-16(36)22-17(37)9-19(51-20(22)8-14)13-4-5-18(46-3)15(35)6-13/h4-8,11-12,19,21,23-36,38-45H,9-10H2,1-3H3/t11-,12-,19?,21+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[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)C=C(O)C2C(=O)CC(C3C=CC(OC)=C(O)C=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FAEGS0006
PubChem CID
42607983

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 649.33
Topological Polar Surface Area 301.49
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 2.28
Molar Refractivity 180.09

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Created at
-
Updated at
26th Oct 2021