Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42940
Common Name:	Butorphanol
Systematic Name:	(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol
RefMet Name:	Butorphanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	327.2198 (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:	C21H29NO2
InChIKey:	IFKLAQQSCNILHL-QHAWAJNXSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Anthracenes and phenanthrenes
SMILES:	C1CC[C@]2([C@H]3Cc4ccc(cc4[C@]2(C1)CCN3CC1CCC1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5361092
CHEBI ID:	3242
HMDB ID:	HMDB0014749
KEGG ID:	C06863
Chemspider ID:	16735714
EPA CompTox DB:	DTXCID20209199
Plant Metabolite Hub(Pmhub):	MS000001447

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	319.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.70 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	4.51
Molar Refractivity:	96.23
Fraction sp3 Carbons:	0.71
sp3 Carbons:	15

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.