Structure Database (LMSD)

Common Name
Isomollupentin 7,2''-di-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110298
Formula
C32H38O19
Exact Mass
Calculate m/z
726.200735
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)
DPFQJHLYLAZADP-QORVNJLHSA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c33-7-17-22(39)25(42)27(44)31(49-17)48-16-6-15-19(12(36)5-14(47-15)10-1-3-11(35)4-2-10)24(41)20(16)29-30(21(38)13(37)9-46-29)51-32-28(45)26(43)23(40)18(8-34)50-32/h1-6,13,17-18,21-23,25-35,37-45H,7-9H2/t13-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31+,32-/m0/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=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FAADS0013
PubChem CID
101784745

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 601.19
Topological Polar Surface Area 325.33
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 1.51
Molar Refractivity 173.23

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Created at
-
Updated at
29th Nov 2021