Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55429
Common Name:	Phthalic anhydride
Systematic Name:	2-benzofuran-1,3-dione
Synonyms:	1,2-benzenedicarboxylic acid anhydride; 1,3-dioxophthalan; 1,3-isobenzofurandione; 1,3-phthalandione; Phthalsaeureanhydrid; o-phthalic acid anhydride; ortho-phthalic acid anhydride; phthalic anhydride [PubChem Synonyms]
Exact Mass:	148.0160 (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:	C8H4O3
InChIKey:	LGRFSURHDFAFJT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzofurans
ClassyFire subclass:	Benzofuranones
ClassyFire direct parent:	Phthalic anhydrides
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=O)OC2=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6811
CHEBI ID:	36605
HMDB ID:	HMDB0256501
EPA CompTox DB:	DTXCID401159
Plant Metabolite Hub(Pmhub):	MS000009347

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	124.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	45.44 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	1.00
Molar Refractivity:	36.19
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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.