Structure Database (LMSD)

Systematic Name
Malvidin 3-sophoroside-5-glucoside
Synonyms
LM ID
LMPK12010379
Formula
C35H45O22
Exact Mass
Calculate m/z
817.240255
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)
MUOOTWYWWLJAQU-WBTCNRBWSA-O
InChi (Click to copy)
InChI=1S/C35H44O22/c1-49-16-3-11(4-17(50-2)22(16)40)31-18(7-13-14(51-31)5-12(39)6-15(13)52-33-29(47)26(44)23(41)19(8-36)54-33)53-35-32(28(46)25(43)21(10-38)56-35)57-34-30(48)27(45)24(42)20(9-37)55-34/h3-7,19-21,23-30,32-38,41-48H,8-10H2,1-2H3,(H-,39,40)/p+1/t19-,20-,21-,23-,24-,25-,26+,27+,28+,29-,30-,32-,33-,34+,35-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=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

METABOLOMICS ID
FL7AAIGL0008
PubChem CID
44256984

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 680.78
Topological Polar Surface Area 354.34
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 1.14
Molar Refractivity 193.06

Admin

Created at
-
Updated at
9th Dec 2021