Structure Database (LMSD)

Common Name
Monardaein
Systematic Name
Synonyms
LM ID
LMPK12010052
Formula
C42H41O23
Exact Mass
Calculate m/z
913.20387
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)
HOQNHEQPPFYHLF-QBMVVDGVSA-O
InChi (Click to copy)
InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(CC(=O)O)=O)[C@@H](COC(=O)CC(=O)O)O2)=C1

Other Databases

KEGG ID
C08723
CHEBI ID
6972
METABOLOMICS ID
FL7AAAGL0038
PubChem CID
11979367

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 6
Aromatic Rings 4
Rotatable Bonds 19
Van der Waals Molecular Volume 776.01
Topological Polar Surface Area 367.70
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 3.60
Molar Refractivity 217.54

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Created at
-
Updated at
15th Oct 2021