Structure Database (LMSD)

Systematic Name
Pelargonidin 3-sophoroside-7-glucoside
Synonyms
LM ID
LMPK12010028
Formula
C33H41O20
Exact Mass
Calculate m/z
757.219125
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)
BJOPHLFZGFZTLP-FEFFISETSA-O
InChi (Click to copy)
InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2[O+]=C(C3C=CC(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)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0014
PubChem CID
44256633

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 628.60
Topological Polar Surface Area 335.88
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 1.12
Molar Refractivity 179.96

Admin

Created at
-
Updated at
9th Dec 2021