Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38354
Common Name:	Carbonic acid
Systematic Name:	carbonic acid
RefMet Name:	Carbonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	62.0004 (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:	CH2O3
InChIKey:	BVKZGUZCCUSVTD-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic carbonic acids and derivatives
ClassyFire subclass:	Organic carbonic acids
ClassyFire direct parent:	Organic carbonic acids
SMILES:	C(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	767
CHEBI ID:	28976
HMDB ID:	HMDB0000595
KEGG ID:	C01353
Chemspider ID:	747
METLIN ID:	6944
MetaCyc ID:	H2CO3
EPA CompTox DB:	-
Plant Metabolite Hub(Pmhub):	MS000016843

Calculated physicochemical properties (?):

Heavy Atoms:	4
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	49.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.22
Molar Refractivity:	10.65
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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.