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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:53:59 UTC
Update Date2021-09-26 23:07:39 UTC
HMDB IDHMDB0253984
Secondary Accession NumbersNone
Metabolite Identification
Common NameLarotaxel
DescriptionLarotaxel belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review a significant number of articles have been published on Larotaxel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Larotaxel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Larotaxel is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC45H53NO14
Average Molecular Weight831.912
Monoisotopic Molecular Weight831.346605391
IUPAC Name4,13-bis(acetyloxy)-16-[(3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl)oxy]-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate
Traditional Name4,13-bis(acetyloxy)-16-({3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(CC4CC4OCC34OC(C)=O)C1=O)C2(C)C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)
InChI KeyDXOJIXGRFSHVKA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoyl
  • Alpha-acyloxy ketone
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Monosaccharide
  • Monocyclic benzene moiety
  • Carbamic acid ester
  • Tertiary alcohol
  • Secondary alcohol
  • Oxetane
  • Carbonic acid derivative
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Larotaxel 10V, Positive-QTOFsplash10-003r-0290211110-42f06ce0a1ccbda9e9c72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Larotaxel 20V, Positive-QTOFsplash10-05r0-1590301520-61f9159591ba630b05412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Larotaxel 40V, Positive-QTOFsplash10-06ec-2900020110-be59ab76bec0cb0d044e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Larotaxel 10V, Negative-QTOFsplash10-05ai-4270064390-88bc89d74c49d6770e592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Larotaxel 20V, Negative-QTOFsplash10-0pb9-4930053010-a2f6d96a491fb146d6002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Larotaxel 40V, Negative-QTOFsplash10-056r-9500100000-228546cf9300f3ac324a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19645096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLarotaxel
METLIN IDNot Available
PubChem Compound20807011
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]