Structure Database (LMSD)

Common Name
Malonylmalvin
Systematic Name
Malvidin 3-malonylglucoside 5-glucoside
Synonyms
LM ID
LMPK12010388
Formula
C32H37O20
Exact Mass
Calculate m/z
741.187825
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)
JVWKTROBNQKVEQ-IXGBFKKYSA-O
InChi (Click to copy)
InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-29(44)27(42)25(40)20(52-32)10-47-22(37)8-21(35)36)7-13-14(48-30)5-12(34)6-15(13)49-31-28(43)26(41)24(39)19(9-33)51-31/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1/t19-,20-,24-,25-,26+,27+,28-,29-,31-,32-/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](O)[C@H](O)[C@@H](COC(CC(=O)O)=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
FL7AAIGL0017
PubChem CID
101697438

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 5
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 618.38
Topological Polar Surface Area 316.49
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 20
logP 1.63
Molar Refractivity 173.51

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Created at
-
Updated at
13th Dec 2021