Structure Database (LMSD)

Common Name
Monodemalonylsalviadelphin
Systematic Name
Delphinidin 3-[6-(caffeoylglucoside)]-5-[6-(malonylglucoside)]
Synonyms
LM ID
LMPK12010300
Formula
C39H39O23
Exact Mass
Calculate m/z
875.18822
Status
Curated
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)
BRCDVDQOVIAQRF-AWJFVBHYSA-O
InChi (Click to copy)
InChI=1S/C39H38O23/c40-16-8-22-17(23(9-16)59-38-35(54)33(52)32(51)26(61-38)13-57-29(48)11-27(45)46)10-24(37(58-22)15-6-20(43)30(49)21(44)7-15)60-39-36(55)34(53)31(50)25(62-39)12-56-28(47)4-2-14-1-3-18(41)19(42)5-14/h1-10,25-26,31-36,38-39,50-55H,11-13H2,(H6-,40,41,42,43,44,45,46,47,49)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/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](COC(=O)/C=C/C4C=C(O)C(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0024
PubChem CID
101633888

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 6
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 729.39
Topological Polar Surface Area 385.02
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 2.70
Molar Refractivity 206.41

Admin

Created at
-
Updated at
11th Nov 2021