Structure Database (LMSD)

Systematic Name
Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside
Synonyms
LM ID
LMPK12010180
Formula
C48H57O29
Exact Mass
Calculate m/z
1097.29856
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)
IMBSEWKSUWYDQJ-CCELRAQFSA-O
InChi (Click to copy)
InChI=1S/C48H56O29/c49-12-27-32(57)36(61)40(65)45(73-27)70-23-5-1-16(7-22(23)55)2-6-31(56)68-15-30-35(60)39(64)44(77-47-42(67)38(63)34(59)29(14-51)75-47)48(76-30)72-26-11-19-24(69-43(26)17-3-4-20(53)21(54)8-17)9-18(52)10-25(19)71-46-41(66)37(62)33(58)28(13-50)74-46/h1-11,27-30,32-42,44-51,57-67H,12-15H2,(H3-,52,53,54,55)/p+1/b6-2+/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=C(O)C(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[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=C(O)C=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
FL7AACGL0071
PubChem CID
44256785

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 8
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 918.39
Topological Polar Surface Area 483.86
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 29
logP 1.69
Molar Refractivity 260.08

Admin

Created at
-
Updated at
9th Dec 2021