Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010059
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/

String Representations

InChiKey (Click to copy)
QUOBCHCSNDAZER-GWCBQTKKSA-O
InChi (Click to copy)
InChI=1S/C55H56O28/c1-72-34-15-25(16-35(73-2)44(34)66)6-14-41(63)82-51-43(65)31(59)21-76-54(51)83-52-48(70)46(68)38(22-74-40(62)13-5-24-3-9-27(56)10-4-24)81-55(52)79-36-19-30-32(77-50(36)26-7-11-28(57)12-8-26)17-29(58)18-33(30)78-53-49(71)47(69)45(67)37(80-53)23-75-42(64)20-39(60)61/h3-19,31,37-38,43,45-49,51-55,59,65,67-71H,20-23H2,1-2H3,(H4-,56,57,58,60,61,62,63,66)/p+1/t31-,37-,38-,43+,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)=C(OC)C=5)=O)[C@@H](O)[C@H](O)CO4)[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(CC(=O)O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0045
PubChem CID
44256664

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

Admin

Created at
-
Updated at
2nd Dec 2021