Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	6572
Common Name:	TG(18:0/18:1(9Z)/18:1(9Z))
Systematic Name:	1-octadecanoyl-2,3-di-(9Z-octadecenoyl)-sn-glycerol
RefMet Name:	TG 18:0/18:1(9Z)/18:1(9Z)
Synonyms:	TG(18:0/18:1/18:1)[iso3] [PubChem Synonyms]
Exact Mass:	886.7989 (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:	C57H106O6
InChIKey:	RYNHWWNZNIGDAQ-BMTCQUSZSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=CCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16058372
LIPID MAPS ID:	LMGL03010217
CHEBI ID:	89970
HMDB ID:	HMDB0005403
Chemspider ID:	7823132
METLIN ID:	4913

Calculated physicochemical properties (?):

Heavy Atoms:	63
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	54
van der Waals Molecular volume:	1034.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	78.90 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	19.18
Molar Refractivity:	271.74
Fraction sp3 Carbons:	0.88
sp3 Carbons:	50

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.