Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-p-coumarylsambubioside)-5-(6'''-malonylglucoside)
Synonyms
LM ID
LMPK12010055
Formula
C44H47O24
Exact Mass
Calculate m/z
959.245735
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)
XAXWFBFMOAEBBT-XINMMMEUSA-O
InChi (Click to copy)
InChI=1S/C44H46O24/c45-20-6-1-18(2-7-20)3-10-31(51)60-16-29-35(55)37(57)41(68-42-38(58)33(53)24(48)15-62-42)44(67-29)65-27-13-23-25(63-40(27)19-4-8-21(46)9-5-19)11-22(47)12-26(23)64-43-39(59)36(56)34(54)28(66-43)17-61-32(52)14-30(49)50/h1-13,24,28-29,33-39,41-44,48,53-59H,14-17H2,(H3-,45,46,47,49,50,51)/p+1/t24-,28-,29-,33+,34-,35-,36+,37+,38-,39-,41-,42+,43-,44-/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)CO4)[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](COC(=O)CC(O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0041
PubChem CID
44256660

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 7
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 812.32
Topological Polar Surface Area 385.32
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 24
logP 3.47
Molar Refractivity 230.58

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Created at
-
Updated at
9th Dec 2021