Structure Database (LMSD)

Systematic Name
Delphinidin 3,7,3'-triglucoside
Synonyms
LM ID
LMPK12010290
Formula
C33H41O22
Exact Mass
Calculate m/z
789.208955
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)
VHSJCOIXEZIXCZ-KCRRSQHJSA-O
InChi (Click to copy)
InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)49-10-3-12(37)11-5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(50-14(11)4-10)9-1-13(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)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)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0014
PubChem CID
44256895

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 646.18
Topological Polar Surface Area 376.34
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 22
logP 0.18
Molar Refractivity 183.39

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Created at
-
Updated at
1st Dec 2021