Structure Database (LMSD)

Systematic Name
Pelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside
Synonyms
LM ID
LMPK12010043
Formula
C42H47O23
Exact Mass
Calculate m/z
919.25082
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)
HTLUCIJWECOOTO-ZGHDLNAXSA-O
InChi (Click to copy)
InChI=1S/C42H46O23/c43-13-26-30(49)33(52)36(55)40(63-26)60-23-11-19(46)10-22-20(23)12-25(39(59-22)17-3-5-18(45)6-4-17)62-42-38(57)35(54)32(51)28(65-42)15-58-29(48)8-2-16-1-7-21(47)24(9-16)61-41-37(56)34(53)31(50)27(14-44)64-41/h1-12,26-28,30-38,40-44,49-57H,13-15H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38-,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](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C(O)=CC=4)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
FL7AAAGL0029
PubChem CID
44256648

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 774.21
Topological Polar Surface Area 382.41
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 2.45
Molar Refractivity 222.74

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Created at
-
Updated at
9th Dec 2021