Structure Database (LMSD)

Systematic Name
Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside
Synonyms
LM ID
LMPK12010063
Formula
C48H57O28
Exact Mass
Calculate m/z
1081.303645
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)
HCSCLDNLPDSFBA-AUBHODAPSA-O
InChi (Click to copy)
InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54,55)/p+1/t27-,28-,29-,30-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45-,46-,47+,48-/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](COC(/C=C/C5C=CC(O)=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](CO)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
FL7AAAGL0049
PubChem CID
44256668

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 8
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 909.60
Topological Polar Surface Area 463.63
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 28
logP 1.99
Molar Refractivity 258.42

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Created at
-
Updated at
9th Dec 2021