Structure Database (LMSD)

Systematic Name
Malvidin 3-glucoside-5-(6'''-malonyl-2'''-sulfatoglucoside)
Synonyms
LM ID
LMPK12010412
Formula
C32H37O23S
Exact Mass
Calculate m/z
821.144642
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)
MFGOCOAPGVWNGS-CBCMAXNRSA-O
InChi (Click to copy)
InChI=1S/C32H36O23S/c1-47-16-3-11(4-17(48-2)23(16)38)29-18(52-31-28(43)26(41)24(39)19(9-33)53-31)7-13-14(50-29)5-12(34)6-15(13)51-32-30(55-56(44,45)46)27(42)25(40)20(54-32)10-49-22(37)8-21(35)36/h3-7,19-20,24-28,30-33,39-43H,8-10H2,1-2H3,(H3-,34,35,36,38,44,45,46)/p+1/t19-,20-,24-,25-,26+,27+,28-,30-,31-,32-/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](COC(=O)CC(=O)O)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
FL7AAIGLS002
PubChem CID
101676238

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 5
Aromatic Rings 3
Rotatable Bonds 15
Van der Waals Molecular Volume 663.26
Topological Polar Surface Area 359.86
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 2.70
Molar Refractivity 183.83

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Created at
-
Updated at
23rd Sep 2021