Structure Database (LMSD)

Common Name
Isorhamnetin 7-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12112373
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
ONLNVSCPXDNJOF-KUVQUCNSSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-23(38)20(35)17-12(32)5-10(6-14(17)42-25)41-28-26(22(37)19(34)16(8-30)44-28)45-27-24(39)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-22,24,26-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,24-,26-,27+,28-/m1/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](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGS0016
PubChem CID
14353476

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.92
Molar Refractivity 152.70

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Created at
-
Updated at
10th Dec 2021