Structure Database (LMSD)

Systematic Name
Delphinidin 3-gentiobioside
Synonyms
LM ID
LMPK12010314
Formula
C27H31O17
Exact Mass
Calculate m/z
627.15613
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)
WIIMVXRNTVGXEQ-LCENJUANSA-O
InChi (Click to copy)
InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILES (Click to copy)
C12C(O)=CC(O)=CC=1[O+]=C(C1C=C(O)C(O)=C(O)C=1)C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O1)=C2

Other Databases

HMDB ID
HMDB0041594
METABOLOMICS ID
FL7AAGGL0038
PubChem CID
5316496

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 510.79
Topological Polar Surface Area 295.12
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 17
logP 1.35
Molar Refractivity 147.51

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Created at
-
Updated at
21st Sep 2021