Structure Database (LMSD)

Systematic Name
Delphinidin 3-[2-(6-(feruloylglucoside)-6-feruloylglucoside]-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010318
Formula
Exact Mass
Calculate m/z
1227.30404
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LLPGJSHOOSZIFB-WFCHPJICSA-O
InChi (Click to copy)
InChI=1S/C56H58O31/c1-76-33-11-22(3-7-27(33)58)5-9-40(64)78-19-36-44(68)48(72)51(75)55(85-36)87-53-49(73)46(70)38(20-79-41(65)10-6-23-4-8-28(59)34(12-23)77-2)86-56(53)83-35-17-26-31(81-52(35)24-13-29(60)43(67)30(61)14-24)15-25(57)16-32(26)82-54-50(74)47(71)45(69)37(84-54)21-80-42(66)18-39(62)63/h3-17,36-38,44-51,53-56,68-75H,18-21H2,1-2H3,(H6-,57,58,59,60,61,62,63,64,65,67)/p+1/t36-,37-,38-,44-,45-,46-,47+,48+,49+,50-,51-,53-,54-,55+,56-/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=C(OC)C(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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 87
Rings 8
Aromatic Rings 5
Rotatable Bonds 24
Van der Waals Molecular Volume 1044.99
Topological Polar Surface Area 490.77
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 31
logP 4.52
Molar Refractivity 294.55

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Created at
-
Updated at
23rd Dec 2021