Structure Database (LMSD)

Systematic Name
Malvidin 3-caffeylrutinoside-5-glucoside
Synonyms
LM ID
LMPK12010394
Formula
C44H51O24
Exact Mass
Calculate m/z
963.277035
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)
PSBBHDWWCNQZTN-HSBAATGTSA-O
InChi (Click to copy)
InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)22(48)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-25(59-2)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/p+1/t16-,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=C(O)C(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

Other Databases

METABOLOMICS ID
FL7AAIGL0023
PubChem CID
100935271

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 817.60
Topological Polar Surface Area 380.64
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 3.56
Molar Refractivity 233.84

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Created at
-
Updated at
25th Sep 2021