Structure Database (LMSD)
Systematic Name
Delphinidin 3-O-[6-O-(4-O-(4-O-(β-D-glucopyranosyl)-trans-p-coumaroyl)-α-L-rhamnopyranosyl)-β-D-glucopyranoside]-5-O-[β-D-glucopyranoside]
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
URORPNMKBBEYKK-JTQIRMHASA-O
InChi (Click to copy)
InChI=1S/C48H56O28/c1-16-43(76-30(54)7-4-17-2-5-20(6-3-17)69-46-39(63)35(59)32(56)27(13-49)73-46)38(62)42(66)45(68-16)67-15-29-34(58)37(61)41(65)48(75-29)72-26-12-21-24(70-44(26)18-8-22(52)31(55)23(53)9-18)10-19(51)11-25(21)71-47-40(64)36(60)33(57)28(14-50)74-47/h2-12,16,27-29,32-43,45-50,56-66H,13-15H2,1H3,(H3-,51,52,53,55)/p+1/b7-4+/t16-,27+,28+,29+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,45+,46+,47+,48+/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@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=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
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
Admin
Created at
-
Updated at
23rd Dec 2021