Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(2'-acetylrutinoside)
Synonyms
LM ID
LMPK12010080
Formula
C29H33O15
Exact Mass
Calculate m/z
621.18195
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)
NCPSRVVXVGOYED-JUMXXYSXSA-O
InChi (Click to copy)
InChI=1S/C29H32O15/c1-11-21(34)24(37)27(41-12(2)30)29(40-11)39-10-20-22(35)23(36)25(38)28(44-20)43-19-9-16-17(33)7-15(32)8-18(16)42-26(19)13-3-5-14(31)6-4-13/h3-9,11,20-25,27-29,34-38H,10H2,1-2H3,(H2-,31,32,33)/p+1/t11-,20+,21-,22+,23-,24+,25+,27+,28+,29+/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](OC(C)=O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0066
PubChem CID
100942583

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 525.17
Topological Polar Surface Area 240.50
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 3.25
Molar Refractivity 151.83

Admin

Created at
-
Updated at
24th Sep 2021