Structure Database (LMSD)

Common Name
Luteolin 7-neohesperidoside-4'-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12110653
Formula
C39H50O25
Exact Mass
Calculate m/z
918.264125
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
LCYHTMUIUGVIMS-MSYRBNGGSA-N
InChi (Click to copy)
InChI=1S/C39H50O25/c1-11-24(46)28(50)32(54)36(56-11)63-34-30(52)26(48)21(9-41)61-38(34)57-13-5-15(44)23-16(45)7-18(58-19(23)6-13)12-2-3-17(14(43)4-12)59-39-35(31(53)27(49)22(10-42)62-39)64-37-33(55)29(51)25(47)20(8-40)60-37/h2-7,11,20-22,24-44,46-55H,8-10H2,1H3/t11-,20+,21+,22+,24-,25+,26+,27+,28+,29-,30-,31-,32+,33+,34+,35+,36-,37-,38+,39+/m0/s1
SMILES (Click to copy)
C12C=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C(O)C=1C(=O)C=C(C1C=CC(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=1)O2

Other Databases

METABOLOMICS ID
FL3FACGS0018
PubChem CID
44258077

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 762.67
Topological Polar Surface Area 415.78
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 25
logP 1.39
Molar Refractivity 215.71

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Created at
-
Updated at
26th Oct 2021