Structure Database (LMSD)

Systematic Name
Pelargonidin 3-O-[2-O-β-D-glucopyranosyl-6-O-(E)-p-coumaroyl-β-D-glucopyranoside]-5-O-(β-D-glucopyranoside)
Synonyms
LM ID
LMPK12010074
Formula
C42H47O22
Exact Mass
Calculate m/z
903.255905
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)
ABHFLYVGOLPRKB-GXKMNUNHSA-O
InChi (Click to copy)
InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/m1/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0060
PubChem CID
44256679

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 765.42
Topological Polar Surface Area 362.18
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 3.09
Molar Refractivity 220.97

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Created at
-
Updated at
21st Dec 2021