Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68882
Common Name:	PAPYRIFERIC ACID
Systematic Name:	3-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetoxy-17-[(2S,5R)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxo-propanoic acid
RefMet Name:	Papyriferic acid
Synonyms:	AC1L9BGP; CHEMBL224050; C08632 [PubChem Synonyms]
Exact Mass:	604.3975 (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:	C35H56O8
InChIKey:	RLVAVWQAAQFUOP-GNYBQDBLSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	Other Isoprenoids
SMILES:	CC(=O)O[C@@H]1C[C@H]2[C@@](C)(CC[C@@H]3[C@]2(C)CC[C@@H](OC(=O)CC(O)=O)C3(C)C)[C@]2(C)CC[C@@H]([C@H]21)[C@]1(C)CC[C@@H](O1)C(C)(C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701192
CHEBI ID:	7919
KEGG ID:	C08632
Plant Metabolite Hub(Pmhub):	MS000021293

Calculated physicochemical properties (?):

Heavy Atoms:	43
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	614.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	121.43 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	8
logP:	7.74
Molar Refractivity:	163.44
Fraction sp3 Carbons:	0.91
sp3 Carbons:	32

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