Structure Database (LMSD)

Common Name
Leptosidin 6-glucosyl-(1->4)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12130017
Formula
C28H32O15
Exact Mass
Calculate m/z
608.174125
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
BNZQYHOFJOTXQV-GLBAUXMHSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-10-24(43-28-22(36)20(34)19(33)17(9-29)42-28)21(35)23(37)27(39-10)41-15-6-4-12-18(32)16(40-25(12)26(15)38-2)8-11-3-5-13(30)14(31)7-11/h3-8,10,17,19-24,27-31,33-37H,9H2,1-2H3/t10-,17+,19+,20-,21-,22+,23+,24-,27-,28-/m0/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(OC)=C(O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](C)O1)C=C2

Other Databases

METABOLOMICS ID
FL1A3CGS0009
PubChem CID
42607752

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 520.09
Topological Polar Surface Area 240.50
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 1.90
Molar Refractivity 146.93

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Created at
-
Updated at
12th Apr 2022