Structure Database (LMSD)

Systematic Name
Pelargonidin 3-rutinoside-7-(6-(p-hydroxybenzoyl)glucoside)
Synonyms
LM ID
LMPK12010082
Formula
C40H45O21
Exact Mass
Calculate m/z
861.24534
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)
ITPPMHAGKJUWHT-SYWFRWIUSA-O
InChi (Click to copy)
InChI=1S/C40H44O21/c1-15-27(44)30(47)33(50)38(56-15)55-14-26-29(46)32(49)35(52)40(61-26)59-24-12-21-22(43)10-20(11-23(21)58-36(24)16-2-6-18(41)7-3-16)57-39-34(51)31(48)28(45)25(60-39)13-54-37(53)17-4-8-19(42)9-5-17/h2-12,15,25-35,38-40,44-52H,13-14H2,1H3,(H2-,41,42,43,53)/p+1/t15-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,38+,39+,40+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C3C=CC(O)=CC=3)=O)O2)=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)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0068
PubChem CID
100914219

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 7
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 724.67
Topological Polar Surface Area 341.95
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 3.44
Molar Refractivity 209.36

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Created at
-
Updated at
24th Sep 2021