Structure Database (LMSD)

Systematic Name
Malvidin 3-glucoside-5-(2''-sulfatoglucoside)
Synonyms
LM ID
LMPK12010411
Formula
C29H35O20S
Exact Mass
Calculate m/z
735.144247
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)
WIVYCQCHGSRGGN-ZWDNEDEWSA-O
InChi (Click to copy)
InChI=1S/C29H34O20S/c1-42-15-3-10(4-16(43-2)20(15)33)26-17(46-28-25(38)23(36)21(34)18(8-30)47-28)7-12-13(44-26)5-11(32)6-14(12)45-29-27(49-50(39,40)41)24(37)22(35)19(9-31)48-29/h3-7,18-19,21-25,27-31,34-38H,8-9H2,1-2H3,(H2-,32,33,39,40,41)/p+1/t18-,19-,21-,22-,23+,24+,25-,27-,28-,29-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC1=2

Other Databases

METABOLOMICS ID
FL7AAIGLS001
PubChem CID
101676235

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 590.27
Topological Polar Surface Area 316.49
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 20
logP 2.68
Molar Refractivity 167.70

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Created at
-
Updated at
23rd Sep 2021