Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28316
Common Name:	(+)-8-hydroxycalamenene
Systematic Name:	(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol 7betaH-cadina-1,3,5-trien-2-ol
Synonyms:	(+)-8-Hydroxycalamenene [PubChem Synonyms]
Exact Mass:	218.1671 (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:	C15H22O
InChIKey:	FDMKIGKOMRSCAW-NWDGAFQWSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Cadinane sesquiterpenoids [LMPR010333]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)[C@H]1CC[C@H](C)c2c1cc(C)cc2O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442519
LIPID MAPS ID:	LMPR0103330006
CHEBI ID:	8
HMDB ID:	HMDB0303912
KEGG ID:	C09938
NP-MRD ID(NMR):	NP0025861
Plant Metabolite Hub(Pmhub):	MS000021151

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.