Structure Database (LMSD)

Systematic Name
Delphinidin 3-glucoside-5-(6-acetylglucoside)
Synonyms
LM ID
LMPK12010343
Formula
C29H33O18
Exact Mass
Calculate m/z
669.166695
Status
Active
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)
RKQATBHJDHXYOM-BTXJZROQSA-O
InChi (Click to copy)
InChI=1S/C29H32O18/c1-9(31)42-8-19-22(37)24(39)26(41)28(47-19)44-16-5-11(32)4-15-12(16)6-17(27(43-15)10-2-13(33)20(35)14(34)3-10)45-29-25(40)23(38)21(36)18(7-30)46-29/h2-6,18-19,21-26,28-30,36-41H,7-8H2,1H3,(H3-,32,33,34,35)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/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](CO)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
FL7AAGGL0067
PubChem CID
101940276

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 551.54
Topological Polar Surface Area 301.19
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 1.56
Molar Refractivity 157.15

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Created at
-
Updated at
21st Dec 2021