Structure Database (LMSD)

HO HO OH O O HO OH OH O HO HO OH HO + O OH HO OH O OH O O
Systematic Name
Delphinidin 3-rutinoside-5-glucoside
Synonyms
LM ID
LMPK12010288
Formula
C33H41O21
Exact Mass
Calculate m/z
773.21404
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)
BMDKCVRDDZIEMR-GNQVHQKOSA-O
InChi (Click to copy)
InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1/t9-,18+,19+,20-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/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](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

METABOLOMICS ID
FL7AAGGL0012
PubChem CID
100979962

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 637.39
Topological Polar Surface Area 356.11
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 1.28
Molar Refractivity 181.39

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Created at
-
Updated at
24th Sep 2021