Structure Database (LMSD)

Common Name
Isopyrenin 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110858
Formula
C29H34O17
Exact Mass
Calculate m/z
654.179605
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)
SWENSQIVQCHHFS-SYFHTCOVSA-N
InChi (Click to copy)
InChI=1S/C29H34O17/c1-41-14-3-9(4-15(42-2)20(14)33)11-5-10(32)18-12(43-11)6-13(45-29-27(40)25(38)22(35)17(8-31)46-29)19(23(18)36)28-26(39)24(37)21(34)16(7-30)44-28/h3-6,16-17,21-22,24-31,33-40H,7-8H2,1-2H3/t16-,17-,21-,22-,24+,25+,26-,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FAIDS0001
PubChem CID
102402475

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 544.07
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.63
Molar Refractivity 157.16

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Created at
-
Updated at
29th Nov 2021