Structure Database (LMSD)

Systematic Name
Pelargonidin 3-O-[2-O-(2-(E)-feruloyl-β-D-glucopyranosyl)-6-O-(E)-feruloyl-β-D-glucopyranoside]-5-O-(β-D-glucopyranoside)
Synonyms
LM ID
LMPK12010079
Status
Active
Exact Mass
Calculate m/z
1109.313815
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
LZPCMSSPGICVAG-RJPLGMEXSA-O
InChi (Click to copy)
InChI=1S/C53H56O26/c1-69-33-15-23(3-11-29(33)58)5-13-39(60)71-22-38-43(64)46(67)50(79-53-49(45(66)42(63)37(21-55)76-53)78-40(61)14-6-24-4-12-30(59)34(16-24)70-2)52(77-38)74-35-19-28-31(72-48(35)25-7-9-26(56)10-8-25)17-27(57)18-32(28)73-51-47(68)44(65)41(62)36(20-54)75-51/h3-19,36-38,41-47,49-55,62-68H,20-22H2,1-2H3,(H3-,56,57,58,59,60,61)/p+1/t36-,37-,38-,41-,42-,43-,44+,45+,46+,47-,49-,50-,51-,52-,53+/m1/s1
SMILES (Click to copy)
C12C=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=1C=C(O[C@H]1[C@H](O[C@H]3[C@H](OC(/C=C/C4C=C(OC)C(O)=CC=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C3C=C(OC)C(O)=CC=3)O1)C(C1C=CC(O)=CC=1)=[O+]2

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 79
Rings 8
Aromatic Rings 5
Rotatable Bonds 20
Van der Waals Molecular Volume 954.42
Topological Polar Surface Area 406.94
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 26
logP 5.08
Molar Refractivity 275.09

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Created at
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Updated at
24th Sep 2021