Structure Database (LMSD)

Systematic Name
Delphinidin 3,5-di(6-acetylglucoside)
Synonyms
LM ID
LMPK12010295
Formula
C31H35O19
Exact Mass
Calculate m/z
711.17726
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)
KCSOXZNFQZDAHM-IOUFFHECSA-O
InChi (Click to copy)
InChI=1S/C31H34O19/c1-10(32)44-8-20-23(38)25(40)27(42)30(49-20)47-18-6-13(34)5-17-14(18)7-19(29(46-17)12-3-15(35)22(37)16(36)4-12)48-31-28(43)26(41)24(39)21(50-31)9-45-11(2)33/h3-7,20-21,23-28,30-31,38-43H,8-9H2,1-2H3,(H3-,34,35,36,37)/p+1/t20-,21-,23-,24-,25+,26+,27-,28-,30-,31-/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)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0019
PubChem CID
14779713

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 592.29
Topological Polar Surface Area 307.26
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 2.14
Molar Refractivity 166.70

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Created at
-
Updated at
13th Dec 2021