Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46405
Common Name:	Protohypericin
Systematic Name:	7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,7,10,12,14(28),15,17,19(27),21,23,25-tridecaene-9,20-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	506.1002 (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:	C30H18O8
InChIKey:	YLILOANQCQKPOD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Perylenequinones
ClassyFire subclass:	Perylenequinones
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	Cc1cc2c(c(c1)O)C(=O)c1c(cc(c3c4c(cc(c5c4c(c4cc(C)cc(c4C5=O)O)c2c13)O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	164660
HMDB ID:	HMDB0034180
Chemspider ID:	4590166
EPA CompTox DB:	DTXCID80125760
Plant Metabolite Hub(Pmhub):	MS000041568

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.