Structure Database (LMSD)

Systematic Name
Malvidin 3-O-[6-O-[4-O-[4-O-(6-O-caffeoyl-β-D-glucopyranosyl)-p-coumaroyl]-α-L-rhamnosyl]-β-D-glucopyranoside]-5-O-β-D-glucopyranoside
Synonyms
LM ID
LMPK12010396
Formula
C59H67O31
Exact Mass
Calculate m/z
1271.36664
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)
NSQMDSRNPIHQIW-XNLUBIFLSA-O
InChi (Click to copy)
InChI=1S/C59H66O31/c1-23-54(90-41(65)13-7-24-4-9-28(10-5-24)83-57-50(74)47(71)44(68)38(88-57)21-80-40(64)12-8-25-6-11-30(62)31(63)14-25)49(73)53(77)56(82-23)81-22-39-45(69)48(72)52(76)59(89-39)86-36-19-29-32(84-55(36)26-15-34(78-2)42(66)35(16-26)79-3)17-27(61)18-33(29)85-58-51(75)46(70)43(67)37(20-60)87-58/h4-19,23,37-39,43-54,56-60,67-77H,20-22H2,1-3H3,(H3-,61,62,63,64,66)/p+1/b13-7+/t23-,37-,38-,39-,43-,44-,45-,46+,47+,48+,49+,50-,51-,52-,53-,54+,56-,57-,58-,59-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](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[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7C=CC(=C(C=7)O)O)=O)O6)=CC=5)=O)[C@@H](C)O4)O3)=CC1=2

Other Databases

METABOLOMICS ID
FL7AAIGL0025
PubChem CID
44257001

Calculated Physicochemical Properties

Heavy Atoms 90
Rings 9
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 1089.81
Topological Polar Surface Area 488.16
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 31
logP 4.72
Molar Refractivity 310.64

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Created at
-
Updated at
13th Dec 2021