Structure Database (LMSD)

Systematic Name
Malvidin 3-O-[6-O-(4-O-Z-p-coumaroyl-α-rhamnopyranosyl)-β-glucopyranoside]-5-O-β-glucopyranoside
Synonyms
LM ID
LMPK12010405
Formula
C44H51O23
Exact Mass
Calculate m/z
947.28212
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)
DGGWHUCHBQNSNH-KBMFGZQSSA-O
InChi (Click to copy)
InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/p+1/t17?,28?,29-,32-,33-,34+,35?,36?,37?,38?,39+,40+,42-,43-,44-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2C([C@H]([C@H](O)C(CO)O2)O)O)C=C(O)C=C2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@@H]3O[C@H](CO[C@@H]4OC(C)[C@H](OC(/C=C\C5C=CC(O)=CC=5)=O)C(O)[C@@H]4O)[C@@H](O)C(O)C3O)=CC=12

Other Databases

METABOLOMICS ID
FL7AAIGL0034
PubChem CID
44257010

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 808.81
Topological Polar Surface Area 360.41
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 3.85
Molar Refractivity 232.18

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Updated at
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