Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70191
Common Name:	Cassaidine
Systematic Name:	2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate
RefMet Name:	Cassaidine
Synonyms:	AC1NQYAO; C08669 [PubChem Synonyms]
Exact Mass:	407.3036 (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:	C24H41NO4
InChIKey:	JKPVSFQJGXEMSU-NWGQXYKJSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C20 isoprenoids
SMILES:	C[C@H]1/C(=C/C(=O)OCCN(C)C)/CC[C@H]2C1[C@H](C[C@H]1C(C)(C)[C@H](CC[C@]21C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701500
CHEBI ID:	3453
KEGG ID:	C08669
EPA CompTox DB:	DTXCID101070326
Plant Metabolite Hub(Pmhub):	MS000020097

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	427.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	70.00 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	4.39
Molar Refractivity:	116.22
Fraction sp3 Carbons:	0.88
sp3 Carbons:	21

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.