Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70861
Common Name:	Catharine
Systematic Name:	(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
RefMet Name:	Catharine
Synonyms:	C09129 [PubChem Synonyms]
Exact Mass:	822.3840 (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:	C46H54N4O10
InChIKey:	KLFYPJRLOIHTCM-CIJHUGPSSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Plumeran-type alkaloids
ClassyFire subclass:	Plumeran-type alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC/C/1=C/N(CCc2c3ccccc3[nH]c2[C@](CC(=O)C1)(c1cc2c(cc1OC)N(C)[C@@H]1[C@@]32CCN2CC=C[C@](CC)([C@@H]32)[C@H]([C@@]1(C(=O)OC)O)OC(=O)C)C(=O)OC)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953924
CHEBI ID:	3470
KEGG ID:	C09129
Plant Metabolite Hub(Pmhub):	MS000020477

Calculated physicochemical properties (?):

Heavy Atoms:	60
Rings:	8
Aromatic Rings:	2
Rotatable Bonds:	10
van der Waals Molecular volume:	778.62 Å3 molecule-1
Toplogical Polar Sufrace Area:	164.25 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	13
logP:	6.39
Molar Refractivity:	225.42
Fraction sp3 Carbons:	0.50
sp3 Carbons:	23

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.