Structure Database (LMSD)

OH HO HO O OH HO O O OH OH HO O O HO HO O HO + O OH O O O O
Common Name
Negretein
Systematic Name
Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside
Synonyms
LM ID
LMPK12010393
Formula
C44H51O23
Exact Mass
Calculate m/z
947.28212
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
DGGWHUCHBQNSNH-OQRRKOMRSA-O
InChi (Click to copy)
InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/p+1/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)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)=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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C16296
CHEBI ID
80432
METABOLOMICS ID
FL7AAIGL0022
PubChem CID
23724702

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 808.81
Topological Polar Surface Area 360.41
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 3.85
Molar Refractivity 232.18

Admin

Created at
-
Updated at
13th Dec 2021