Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43249
Common Name:	Cromoglicic acid
Systematic Name:	5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid
RefMet Name:	Cromoglicic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	468.0693 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C23H16O11
InChIKey:	IMZMKUWMOSJXDT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzopyrans
ClassyFire subclass:	1-benzopyrans
ClassyFire direct parent:	Chromones
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c2c(=O)cc(C(=O)O)oc2c1)OCC(COc1cccc2c1c(=O)cc(C(=O)O)o2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2882
CHEBI ID:	59773
HMDB ID:	HMDB0015138
KEGG ID:	C06928
Chemspider ID:	2779
Plant Metabolite Hub(Pmhub):	MS000010121

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	4
Aromatic Rings:	4
Rotatable Bonds:	8
van der Waals Molecular volume:	378.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	173.71 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	11
logP:	4.77
Molar Refractivity:	117.59
Fraction sp3 Carbons:	0.13
sp3 Carbons:	3

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.