Structure Database (LMSD)

Systematic Name
Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside
Synonyms
LM ID
LMPK12010255
Formula
C49H59O29
Exact Mass
Calculate m/z
1111.31421
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)
VWOWUABVZPSWGQ-PWGRQOAASA-O
InChi (Click to copy)
InChI=1S/C49H58O29/c1-68-26-9-18(4-5-21(26)54)44-27(12-20-24(70-44)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47)73-49-45(78-48-43(67)39(63)35(59)30(15-52)76-48)40(64)36(60)31(77-49)16-69-32(56)7-3-17-2-6-23(22(55)8-17)71-46-41(65)37(61)33(57)28(13-50)74-46/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+/t28-,29-,30-,31-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,45-,46-,47-,48+,49-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)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=C(O)C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=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
FL7AADGL0024
PubChem CID
101620885

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 8
Aromatic Rings 4
Rotatable Bonds 18
Van der Waals Molecular Volume 935.69
Topological Polar Surface Area 472.86
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 29
logP 2.00
Molar Refractivity 264.97

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Created at
-
Updated at
9th Dec 2021