Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68967
Common Name:	Calactin
Systematic Name:	[(2S,3S,4R,6R)-2-[[(3S,5S,8R,9S,10S,11S,13R,14S,17R)-10-formyl-5,11,14-trihydroxy-13-methyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyl-tetrahydropyran-4-yl] acetate
RefMet Name:	Calactin
Synonyms:	Pecilocerin B; Pekilocerin B; Poekilocerin B; Pokilocerin B [PubChem Synonyms]
Exact Mass:	532.2672 (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:	C29H40O9
InChIKey:	OWPWFVVPBYFKBG-SXDHXEJRSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](CC[C@]45O)C4=CC(=O)OC4)[C@]3(C[C@H]1O2)C=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441849
LIPID MAPS ID:	LMST01120034
KEGG ID:	C08854
EPA CompTox DB:	DTXCID80218141
Plant Metabolite Hub(Pmhub):	MS000020244

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