Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28644
Common Name:	Taxa-4(20),11(12)-dien-5alpha-yl acetate
Systematic Name:	[(1S,3S,5S,8R)-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.2559 (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:	C22H34O2
InChIKey:	APIZAZFFQBVSJA-ZJDLJICXSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Taxane and Abeotaxane diterpenoids [LMPR010439]
SMILES:	CC1=C2CC[C@]3(C)CC[C@@H](C(=C)[C@H]3C[C@H](CC1)C2(C)C)OC(=O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443486
LIPID MAPS ID:	LMPR0104390004
CHEBI ID:	30042
KEGG ID:	C11896
MetaCyc ID:	TAXA-42011-DIEN-5-ALPHA-YL-ACETATE
EPA CompTox DB:	DTXCID40964516
Plant Metabolite Hub(Pmhub):	MS000022665

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	361.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.30 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	6.11
Molar Refractivity:	99.09
Fraction sp3 Carbons:	0.77
sp3 Carbons:	17

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