Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6'',2'''-diferulylsambubioside)-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010060
Formula
C55H57O28
Exact Mass
Calculate m/z
1165.303645
Status
Curated
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Matthiola incana (#3724)
Magnoliopsida (#3398)
Acylated pelargonidin 3-sambubioside-5-glucosides in Matthiola incana.,
Phytochemistry, 1996
Pubmed ID: 8722092

String Representations

InChiKey (Click to copy)
BZIJPOUMDKYZSV-RAFMFIQRSA-O
InChi (Click to copy)
InChI=1S/C55H56O28/c1-72-35-15-24(3-11-30(35)58)5-13-41(63)74-22-39-46(68)48(70)52(83-54-51(44(66)32(60)21-76-54)82-42(64)14-6-25-4-12-31(59)36(16-25)73-2)55(81-39)79-37-19-29-33(77-50(37)26-7-9-27(56)10-8-26)17-28(57)18-34(29)78-53-49(71)47(69)45(67)38(80-53)23-75-43(65)20-40(61)62/h3-19,32,38-39,44-49,51-55,60,66-71H,20-23H2,1-2H3,(H4-,56,57,58,59,61,62,63,64)/p+1/t32-,38-,39-,44+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=C(OC)C(O)=CC=5)=O)[C@@H](O)[C@H](O)CO4)[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
FL7AAAGL0046
PubChem CID
44256665

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 8
Aromatic Rings 5
Rotatable Bonds 23
Van der Waals Molecular Volume 1001.32
Topological Polar Surface Area 430.08
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 28
logP 5.46
Molar Refractivity 284.70

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Created at
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Updated at
9th Dec 2021