Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61545
Common Name:	Brevetoxin A
Systematic Name:	2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a,15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-h]oxonin-18-yl]methyl}acrylaldehyde
Synonyms:	Brevetoxin PbTx 1; Ptychodiscus brevis toxin 1 [PubChem Synonyms]
Exact Mass:	866.4816 (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:	C49H70O13
InChIKey:	MGVIMUPHKPHTKF-HQUFVKSZSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Brevetoxins and derivatives
ClassyFire subclass:	Brevetoxins and derivatives
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C[C@@H]1C[C@H]2[C@@H](CC(=O)O2)O[C@H]2C[C@@H]3[C@H](C[C@H](C)[C@@H]4[C@H](C/C=CC[C@@H]5[C@H](CC=C[C@@H]6[C@H](CCC[C@@H]7[C@](C)(C[C@@H]8[C@H](C[C@@H]9[C@H]([C@H](C[C@@H](CC(=C)C=O)O9)O)O8)O7)O6)O5)O4)O3)O[C@]2(C)C1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10865808
CHEBI ID:	61250
EPA CompTox DB:	DTXCID801318915
Marine Natural Products DB:	CMNPD2191
Plant Metabolite Hub(Pmhub):	MS000025427

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.