Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	143814
Common Name:	callytriol C
Systematic Name:	(14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2,19-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	348.1725 (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:	C23H24O3
InChIKey:	MCGQEEDLOVPSRE-WUYTVGJRSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Fatty Acyls [C0003909]
ClassyFire subclass:	Fatty alcohols [C0001334]
ClassyFire direct parent:	Fatty alcohols [C0001334]
SMILES:	C#C/C=CC(CCC/C=CC#CC#CCCCC#CC#CC(CO)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10593857
EPA CompTox DB:	DTXCID001076290
Marine Natural Products DB:	CMNPD8891

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	401.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.69 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	2.66
Molar Refractivity:	106.53
Fraction sp3 Carbons:	0.39
sp3 Carbons:	9

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