Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010303
Status
Active
Exact Mass
Calculate m/z
1167.28291
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)
OAPIPBIVTBWOOF-ADWIULSRSA-O
InChi (Click to copy)
InChI=1S/C54H54O29/c55-25-7-1-22(2-8-25)5-11-38(62)74-19-34-42(66)46(70)49(73)53(81-34)83-51-47(71)44(68)36(20-75-39(63)12-6-23-3-9-26(56)10-4-23)82-54(51)79-33-17-28-31(77-50(33)24-13-29(58)41(65)30(59)14-24)15-27(57)16-32(28)78-52-48(72)45(69)43(67)35(80-52)21-76-40(64)18-37(60)61/h1-17,34-36,42-49,51-54,66-73H,18-21H2,(H6-,55,56,57,58,59,60,61,62,63,65)/p+1/t34-,35-,36-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/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=CC(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 83
Rings 8
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 992.81
Topological Polar Surface Area 472.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 29
logP 4.50
Molar Refractivity 281.44

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Created at
-
Updated at
9th Dec 2021