Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-p-coumaryl-2'''-sinapylsambubioside)-5-glucoside
Synonyms
LM ID
LMPK12010057
Formula
C52H55O25
Exact Mass
Calculate m/z
1079.30325
Status
Active
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)
ZKQFCYOZUXCXSM-JKXZSVHKSA-O
InChi (Click to copy)
InChI=1S/C52H54O25/c1-67-33-15-24(16-34(68-2)41(33)61)6-14-39(59)76-48-40(60)30(57)21-70-51(48)77-49-45(65)43(63)37(22-69-38(58)13-5-23-3-9-26(54)10-4-23)75-52(49)73-35-19-29-31(71-47(35)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)44(64)42(62)36(20-53)74-50/h3-19,30,36-37,40,42-46,48-53,57,60,62-66H,20-22H2,1-2H3,(H3-,54,55,56,58,59,61)/p+1/t30-,36-,37-,40+,42-,43-,44+,45+,46-,48-,49-,50-,51+,52-/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](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0043
PubChem CID
44256662

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 8
Aromatic Rings 5
Rotatable Bonds 19
Van der Waals Molecular Volume 928.33
Topological Polar Surface Area 386.71
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 25
logP 5.43
Molar Refractivity 268.57

Admin

Created at
-
Updated at
9th Dec 2021