Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67739
Common Name:	Calcimycin
Systematic Name:	5-(methylamino)-2-[[(2S,3R,5R,8S,9S)-3,5,9-trimethyl-2-[1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
RefMet Name:	Calcimycin
Synonyms:	Ionophore A23187; Antibiotic A23187; A23187; A 23187; A-23187 [PubChem Synonyms]
Exact Mass:	523.2682 (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:	C29H37N3O6
InChIKey:	HIYAVKIYRIFSCZ-CVXKHCKVSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazoles [C0000302]
ClassyFire subclass:	Benzoxazoles [C0000302]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C[C@H]1CCC2([C@H](C)C[C@@H](C)[C@@H](C(C)C(=O)c3ccc[nH]3)O2)O[C@H]1Cc1nc2c(ccc(c2C(=O)O)NC)o1
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	5
Aromatic Rings:	3
Rotatable Bonds:	7
van der Waals Molecular volume:	480.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	130.82 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	6.23
Molar Refractivity:	143.79
Fraction sp3 Carbons:	0.55
sp3 Carbons:	16

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