Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[(6-O-malonyl-2-O-β-D-xylopyranosyl)-β-D-glucopyranoside]-7-O-β-D-glucopyranoside
Synonyms
LM ID
LMPK12010212
Formula
C35H41O23
Exact Mass
Calculate m/z
829.20387
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)
LIHFAKVUZYFNPM-HYTDUMOMSA-O
InChi (Click to copy)
InChI=1S/C35H40O23/c36-8-20-25(45)27(47)30(50)34(56-20)53-12-4-15(38)13-6-19(31(54-18(13)5-12)11-1-2-14(37)16(39)3-11)55-35-32(58-33-29(49)24(44)17(40)9-52-33)28(48)26(46)21(57-35)10-51-23(43)7-22(41)42/h1-6,17,20-21,24-30,32-36,40,44-50H,7-10H2,(H3-,37,38,39,41,42)/p+1/t17-,20-,21-,24+,25-,26-,27+,28+,29-,30-,32-,33+,34-,35-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL7AACGL0103
PubChem CID
101093464

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 684.29
Topological Polar Surface Area 379.25
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 1.21
Molar Refractivity 191.23

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Created at
-
Updated at
29th Sep 2021