Structure Database (LMSD)

Common Name
Isorhamnetin 3-sophoroside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112353
Formula
C34H42O21
Exact Mass
Calculate m/z
786.221865
Status
Active
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)
FJQKXKNZQQBTDD-IOCIRFPBSA-N
InChi (Click to copy)
InChI=1S/C34H42O21/c1-10-20(39)24(43)27(46)32(49-10)50-12-6-14(38)19-16(7-12)51-29(11-3-4-13(37)15(5-11)48-2)30(23(19)42)54-34-31(26(45)22(41)18(9-36)53-34)55-33-28(47)25(44)21(40)17(8-35)52-33/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3/t10-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,31+,32-,33-,34-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(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=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0025
PubChem CID
102004843

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 653.37
Topological Polar Surface Area 343.79
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 1.85
Molar Refractivity 186.58

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Created at
-
Updated at
10th Dec 2021