Structure Database (LMSD)

Systematic Name
Delphinidin 3-[2-(6-feruloylglucoside)-6-p-coumaroylglucoside]-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010317
Status
Active
Exact Mass
Calculate m/z
1197.293475
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)
GTFFIZJORYFPKL-UHZDDBHLSA-O
InChi (Click to copy)
InChI=1S/C55H56O30/c1-75-33-12-23(4-9-28(33)58)6-11-40(64)76-19-35-43(67)47(71)50(74)54(83-35)85-52-48(72)45(69)37(20-77-39(63)10-5-22-2-7-25(56)8-3-22)84-55(52)81-34-17-27-31(79-51(34)24-13-29(59)42(66)30(60)14-24)15-26(57)16-32(27)80-53-49(73)46(70)44(68)36(82-53)21-78-41(65)18-38(61)62/h2-17,35-37,43-50,52-55,67-74H,18-21H2,1H3,(H6-,56,57,58,59,60,61,62,63,64,66)/p+1/t35-,36-,37-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55-/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(OC)C(O)=CC=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=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 85
Rings 8
Aromatic Rings 5
Rotatable Bonds 23
Van der Waals Molecular Volume 1018.90
Topological Polar Surface Area 481.54
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 30
logP 4.51
Molar Refractivity 288.00

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Created at
-
Updated at
21st Dec 2021