Structure Database (LMSD)

Common Name
Delphinidin 3-lathyroside
Systematic Name
3,5,7,3',4',5'-Hexahydroxyflavylium 3-xylosyl-(1->2)-galactoside
Synonyms
LM ID
LMPK12010261
Formula
C26H29O16
Exact Mass
Calculate m/z
597.145565
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
Epacrideae (#217052)
Magnoliopsida (#3398)
Unusual anthocyanins from the Epacridaceae,
Phytochemistry, 1973
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
TWYYVOVDSNRIJM-KXPZGTFCSA-O
InChi (Click to copy)
InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20+,21+,22-,24-,25+,26-/m1/s1
SMILES (Click to copy)
OC1C=C(C2C(=CC3C(=CC(=CC=3[O+]=2)O)O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C=C(C=1O)O

Other Databases

CHEBI ID
184895
METABOLOMICS ID
FL7AAGGA0002
PubChem CID
44256866

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 484.70
Topological Polar Surface Area 274.89
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 1.70
Molar Refractivity 140.99

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Created at
-
Updated at
18th Nov 2024