Structure Database (LMSD)
Common Name
Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside]
Systematic Name
Synonyms
3D model of Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside]
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
ZLWKLFDDRCSZNM-OHKDKQOLSA-N
InChi (Click to copy)
InChI=1S/C49H40O29/c50-19-11-20(51)33-30(12-19)73-41(14-1-21(52)34(61)22(53)2-14)39(66)43(33)78-49-44(77-48(71)17-7-27(58)37(64)28(59)8-17)40(67)42(76-47(70)16-5-25(56)36(63)26(57)6-16)32(75-49)13-72-45(68)18-9-29(60)38(65)31(10-18)74-46(69)15-3-23(54)35(62)24(55)4-15/h1-12,32,39-44,49-67H,13H2/t32-,39?,40+,41?,42-,43?,44-,49+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)C(O)C(O[C@H]3[C@H](OC(C4C=C(O)C(O)=C(O)C=4)=O)[C@@H](O)[C@H](OC(C4C=C(O)C(O)=C(O)C=4)=O)[C@@H](COC(C4C=C(O)C(O)=C(OC(C5C=C(O)C(O)=C(O)C=5)=O)C=4)=O)O3)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
78
Rings
8
Aromatic Rings
6
Rotatable Bonds
16
Van der Waals Molecular Volume
888.81
Topological Polar Surface Area
501.17
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
29
logP
4.14
Molar Refractivity
250.37
Admin
Created at
-
Updated at
15th Oct 2021