Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29014
Common Name:	9,9'-di-cis-zeta-carotene
Systematic Name:	9-cis,9'-cis-7,8,7',8'-tetrahydro-psi,psi-carotene
Synonyms:	(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene; (9-cis,9'-cis)-7,7',8,8'-tetrahydro-psi,psi-carotene; 9,9'-di-cis-zeta-carotene [PubChem Synonyms]
Exact Mass:	540.4695 (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:	C40H60
InChIKey:	BIWLELKAFXRPDE-ZURBLSRNSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
SMILES:	CC(=CCC/C(=C/CC/C(=CC=CC(=CC=CC=C(/C)C=CC=C(C)/CC/C=C(C)/CCC=C(C)C)C)/C)/C)C
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	6440490
LIPID MAPS ID:	LMPR01070295
CHEBI ID:	48716
HMDB ID:	HMDB0003063
KEGG ID:	C15857
Chemspider ID:	4944750
MetaCyc ID:	CPD-7526
Plant Metabolite Hub(Pmhub):	MS000015673

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.