Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(4'''-p-coumarylrutinoside)
Synonyms
LM ID
LMPK12010035
Formula
C36H37O16
Exact Mass
Calculate m/z
725.208165
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BEVROOARDCQOJW-KFRIPKJWSA-O
InChi (Click to copy)
InChI=1S/C36H36O16/c1-16-33(52-27(41)11-4-17-2-7-19(37)8-3-17)30(44)32(46)35(48-16)47-15-26-28(42)29(43)31(45)36(51-26)50-25-14-22-23(40)12-21(39)13-24(22)49-34(25)18-5-9-20(38)10-6-18/h2-14,16,26,28-33,35-36,42-46H,15H2,1H3,(H3-,37,38,39,40,41)/p+1/t16-,26+,28+,29-,30-,31+,32+,33-,35+,36+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C5=CC=C(C=C5)O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0021
PubChem CID
44256640

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 621.24
Topological Polar Surface Area 260.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 4.65
Molar Refractivity 183.29

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Created at
-
Updated at
25th Sep 2021