Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6''-O-4-malyl-glucosyl)-5-glucoside
Synonyms
LM ID
LMPK12010311
Formula
C31H35O21
Exact Mass
Calculate m/z
743.16709
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)
PHTJSTPAIIRNLP-QAGIGJJWSA-O
InChi (Click to copy)
InChI=1S/C31H34O21/c32-7-18-22(39)24(41)26(43)30(51-18)49-16-4-10(33)3-15-11(16)5-17(28(48-15)9-1-12(34)21(38)13(35)2-9)50-31-27(44)25(42)23(40)19(52-31)8-47-20(37)6-14(36)29(45)46/h1-5,14,18-19,22-27,30-32,36,39-44H,6-8H2,(H4-,33,34,35,38,45,46)/p+1/t14?,18-,19-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1
SMILES (Click to copy)
C1C(C2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(C(O)=O)O)=O)O3)=CC3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC(O)=CC=3[O+]=2)=CC(O)=C(O)C=1O

Other Databases

METABOLOMICS ID
FL7AAGGL0035
PubChem CID
101243493

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 5
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 609.87
Topological Polar Surface Area 358.72
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 0.67
Molar Refractivity 170.25

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Created at
-
Updated at
20th Dec 2021