Structure Database (LMSD)

Systematic Name
Pelargonidin 3-rutinoside-5-glucoside
Synonyms
LM ID
LMPK12010027
Formula
C33H41O19
Exact Mass
Calculate m/z
741.22421
Status
Active
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)
YTMOEUVNNYCFEO-WYHZMSGGSA-O
InChi (Click to copy)
InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/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](O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

KEGG ID
C12645
CHEBI ID
31969
METABOLOMICS ID
FL7AAAGL0013
PubChem CID
443919

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 619.81
Topological Polar Surface Area 315.65
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 1.87
Molar Refractivity 178.06

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Created at
-
Updated at
24th Sep 2021