Structure Database (LMSD)

Systematic Name
Delphinidin 3-rutinoside-7-(6-p-coumaroylglucoside)-3'-glucoside
Synonyms
LM ID
LMPK12010340
Formula
C48H57O28
Exact Mass
Calculate m/z
1081.303645
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)
KFBCGNAHMMZNFV-FZRYDCDDSA-O
InChi (Click to copy)
InChI=1S/C48H56O28/c1-16-31(54)36(59)40(63)45(69-16)68-15-29-35(58)39(62)43(66)48(76-29)73-26-12-21-22(51)10-20(70-46-41(64)38(61)34(57)28(75-46)14-67-30(53)7-4-17-2-5-19(50)6-3-17)11-24(21)71-44(26)18-8-23(52)32(55)25(9-18)72-47-42(65)37(60)33(56)27(13-49)74-47/h2-12,16,27-29,31,33-43,45-49,54,56-66H,13-15H2,1H3,(H3-,50,51,52,53,55)/p+1/t16-,27+,28+,29+,31-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,45+,46+,47+,48+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)=CC2[O+]=C(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)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](O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0064
PubChem CID
44256945

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 8
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 909.60
Topological Polar Surface Area 463.63
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 28
logP 2.44
Molar Refractivity 258.18

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Created at
-
Updated at
24th Sep 2021