Structure Database (LMSD)

Systematic Name
Peonidin 3-sophoroside-5-glucoside
Synonyms
LM ID
LMPK12010240
Formula
C34H43O21
Exact Mass
Calculate m/z
787.22969
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)
JRZVFIAPPQXNCE-HRTNZEMOSA-O
InChi (Click to copy)
InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

CHEBI ID
178036
METABOLOMICS ID
FL7AADGL0009
PubChem CID
14861214

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 654.69
Topological Polar Surface Area 345.11
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.13
Molar Refractivity 186.51

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Created at
-
Updated at
9th Dec 2021