DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:56:18 UTC
Update Date	2025-03-25 01:14:44 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02330422
Frequency	0.5
Structure
Chemical Formula	C₄₇H₈₃N₅O₆PS+
Molecular Mass	876.5796
SMILES	CCCCCCC=CCCCCCCCC(=O)NC(COP(=O)(O)OCCc1sc[n+](Cc2cnc(C)nc2N)c1C)C(O)CCCCCCCC=CCCCCCCC
InChI Key	WFPPCMLHVZRKFM-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	diazines
Subclass	pyrimidines and pyrimidine derivatives
Direct Parent	thiamine phosphates
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	4,5-disubstituted thiazoles amino acids and derivatives azacyclic compounds carbonyl compounds carboxylic acids and derivatives dialkyl phosphates heteroaromatic compounds hydrocarbon derivatives imidolactams n-acyl amines organic cations organic oxides organopnictogen compounds phosphoethanolamines primary amines secondary alcohols secondary carboxylic acid amides
Substituents	fatty acyl carbonyl group aromatic heteromonocyclic compound amino acid or derivatives fatty amide carboxylic acid derivative phosphoethanolamine organic oxide organonitrogen compound organopnictogen compound organic cation imidolactam thiamine-phosphate azole alcohol azacycle heteroaromatic compound carboxamide group n-acyl-amine 4,5-disubstituted 1,3-thiazole secondary carboxylic acid amide dialkyl phosphate organic oxygen compound phosphoric acid ester secondary alcohol hydrocarbon derivative primary amine organic nitrogen compound thiazole organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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