Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	126974
Common Name:	Debromoaplysiatoxin
Systematic Name:	(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	592.3247 (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:	C32H48O10
InChIKey:	REAZZDPREXHWNV-HJUJCDCNSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Macrolides and analogues
ClassyFire subclass:	Macrolides and analogues
SMILES:	C[C@@H](CC[C@@H](c1cccc(c1)O)OC)[C@@H]1[C@@H](C)[C@@H]2C[C@]3(C(C)(C)C[C@@H](C)[C@@](CC(=O)O[C@H](CC(=O)O2)[C@@H](C)O)(O)O3)O1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5352033
CHEMBL ID:	CHEMBL2148106
EPA CompTox DB:	DTXCID901033425
Marine Natural Products DB:	CMNPD8844
Plant Metabolite Hub(Pmhub):	MS000018587

Calculated physicochemical properties (?):

Heavy Atoms:	42
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	576.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	149.26 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	10
logP:	6.11
Molar Refractivity:	154.98
Fraction sp3 Carbons:	0.75
sp3 Carbons:	24

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.