Structure Database (LMSD)

Common Name
Isorhamnetin 3-(6''-galloylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110591
Formula
C29H26O16
Exact Mass
Calculate m/z
630.12209
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)
AXNDDQYIYNIUAJ-GDDOJEIXSA-N
InChi (Click to copy)
InChI=1S/C29H26O16/c1-41-17-6-10(2-3-13(17)31)26-27(23(37)20-14(32)7-12(30)8-18(20)43-26)45-29-25(39)24(38)22(36)19(44-29)9-42-28(40)11-4-15(33)21(35)16(34)5-11/h2-8,19,22,24-25,29-36,38-39H,9H2,1H3/t19-,22-,24+,25-,29+/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](COC(C4C=C(O)C(O)=C(O)C=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0037
PubChem CID
102155802

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 513.82
Topological Polar Surface Area 268.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 3.36
Molar Refractivity 151.65

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Created at
-
Updated at
3rd Jan 2022