Structure Database (LMSD)

Common Name
Isorhamnetin 3-lactoside
Systematic Name
Synonyms
LM ID
LMPK12110580
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
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)
YFTRUHDULQIREQ-JHAQKXAFSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(19(35)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)21(37)25(16(8-30)43-28)44-27-22(38)20(36)18(34)15(7-29)42-27/h2-6,15-16,18,20-23,25,27-34,36-39H,7-8H2,1H3/t15-,16-,18+,20+,21-,22-,23-,25-,27+,28+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0005
PubChem CID
5488587

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
23rd Dec 2021