Structure Database (LMSD)

Systematic Name
Delphinidin 3-(2G-xylosylrutinoside)
Synonyms
LM ID
LMPK12010285
Status
Active
Exact Mass
Calculate m/z
743.203475
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WEXMBFDTPSZAAO-JMTFCGBESA-O
InChi (Click to copy)
InChI=1S/C32H38O20/c1-9-20(38)24(42)27(45)30(48-9)47-8-19-23(41)25(43)29(52-31-26(44)22(40)16(37)7-46-31)32(51-19)50-18-6-12-13(34)4-11(33)5-17(12)49-28(18)10-2-14(35)21(39)15(36)3-10/h2-6,9,16,19-20,22-27,29-32,37-38,40-45H,7-8H2,1H3,(H4-,33,34,35,36,39)/p+1/t9-,16+,19+,20-,22-,23+,24+,25-,26+,27+,29+,30+,31-,32+/m0/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]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 611.30
Topological Polar Surface Area 335.88
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 1.98
Molar Refractivity 174.77

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Created at
-
Updated at
25th Sep 2021