Structure Database (LMSD)

Systematic Name
4'-Hydroxy-5,7,2'-trimethoxyflavanone 4'-rhamnosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12140461
Formula
C30H38O15
Exact Mass
Calculate m/z
638.221075
Status
Curated
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)
CPNDUJFPOGZJOE-PYSLUGSRSA-N
InChi (Click to copy)
InChI=1S/C30H38O15/c1-12-23(32)25(34)27(36)29(42-12)41-11-21-24(33)26(35)28(37)30(45-21)43-13-5-6-15(17(7-13)39-3)18-10-16(31)22-19(40-4)8-14(38-2)9-20(22)44-18/h5-9,12,18,21,23-30,32-37H,10-11H2,1-4H3/t12-,18?,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(=O)CC(C3C(OC)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FALGS0003
PubChem CID
10326774

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 557.33
Topological Polar Surface Area 218.50
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 2.60
Molar Refractivity 156.08

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Created at
-
Updated at
26th Oct 2021