Structure Database (LMSD)

Systematic Name
Delphinidin 3-[6-(4-(caffeoylrhamnosyl)glucoside]-5-glucoside
Synonyms
LM ID
LMPK12010325
Formula
C42H47O24
Exact Mass
Calculate m/z
935.245735
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)
IKDOTTITLSOPAR-YFDFVPNPSA-O
InChi (Click to copy)
InChI=1S/C42H46O24/c1-14-38(66-28(49)5-3-15-2-4-19(45)20(46)6-15)34(55)37(58)40(60-14)59-13-27-31(52)33(54)36(57)42(65-27)63-25-11-18-23(61-39(25)16-7-21(47)29(50)22(48)8-16)9-17(44)10-24(18)62-41-35(56)32(53)30(51)26(12-43)64-41/h2-11,14,26-27,30-38,40-43,51-58H,12-13H2,1H3,(H5-,44,45,46,47,48,49,50)/p+1/t14-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)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(O)C=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
FL7AAGGL0049
PubChem CID
102028681

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 783.00
Topological Polar Surface Area 402.64
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 24
logP 2.95
Molar Refractivity 224.07

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Created at
-
Updated at
20th Dec 2021