Structure Database (LMSD)

Systematic Name
Petunidin 3-O-[6-O-(4-O-(4-O-(β-D-glucopyranosyl)-trans-p-coumaroyl)-α-L-rhamnopyranosyl)-β-D-glucopyranoside]- 5-O-[β-D-glucopyranoside]
Synonyms
LM ID
LMPK12010369
Formula
C49H59O28
Exact Mass
Calculate m/z
1095.319295
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)
KMAJOOLDJBGTOF-GGZOSRNBSA-O
InChi (Click to copy)
InChI=1S/C49H58O28/c1-17-44(77-31(54)8-5-18-3-6-21(7-4-18)70-47-40(63)36(59)33(56)28(14-50)74-47)39(62)43(66)46(69-17)68-16-30-35(58)38(61)42(65)49(76-30)73-27-13-22-24(71-45(27)19-9-23(53)32(55)26(10-19)67-2)11-20(52)12-25(22)72-48-41(64)37(60)34(57)29(15-51)75-48/h3-13,17,28-30,33-44,46-51,56-66H,14-16H2,1-2H3,(H2-,52,53,55)/p+1/b8-5-/t17-,28+,29+,30+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,46+,47+,48+,49+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C\C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=CC=5)=O)[C@H](C)O4)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
FL7AAHGL0022
PubChem CID
44256974

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 8
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 926.90
Topological Polar Surface Area 452.63
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 28
logP 2.74
Molar Refractivity 263.07

Admin

Created at
-
Updated at
15th Dec 2021