Structure Database (LMSD)

Common Name
Malvidin 3-glucoside-5-(6''-malonylglucoside)
Systematic Name
3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavylium 3-glucoside-5- (6"-malonylglucoside)
Synonyms
LM ID
LMPK12010389
Formula
C33H39O19
Exact Mass
Calculate m/z
739.651372
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/
Babiana stricta (#58942)
Magnoliopsida (#3398)
Malvidin 3-glucoside-5-glucoside sulphates from Babiana stricta,
Phytochemistry, 1994

String Representations

InChiKey (Click to copy)
HZAKNKYJKHNQEI-DLZQJLDISA-O
InChi (Click to copy)
InChI=1S/C33H38O19/c1-12(35)4-23(37)47-11-22-26(40)28(42)30(44)32(52-22)49-17-8-14(36)7-16-15(17)9-20(50-33-29(43)27(41)25(39)21(10-34)51-33)31(48-16)13-5-18(45-2)24(38)19(6-13)46-3/h5-9,21-22,25-30,32-34,39-44H,4,10-11H2,1-3H3,(H-,36,38)/p+1/t21-,22-,25-,26-,27+,28+,29-,30-,32-,33-/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](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)C)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0018
PubChem CID
44256994

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 5
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 626.89
Topological Polar Surface Area 296.26
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 2.13
Molar Refractivity 176.55

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Created at
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Updated at
5th Dec 2024