Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28559
Common Name:	Aphidicolan-16beta-ol
Systematic Name:	(1S,2S,7S,10S,12S,13R)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol
Synonyms:	Aphidicolan-16beta-ol [PubChem Synonyms]
Exact Mass:	290.2610 (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:	C20H34O
InChIKey:	ODCPNBCPLWJVQI-XEUIXDHISA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Aphidicolane diterpenoids [LMPR010416]
SMILES:	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]21CC[C@@]3(C)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443480
LIPID MAPS ID:	LMPR0104160002
CHEBI ID:	29519
KEGG ID:	C11890
EPA CompTox DB:	DTXCID60964513
Plant Metabolite Hub(Pmhub):	MS000022659

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.