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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:52:28 UTC
Update Date2021-09-26 23:17:45 UTC
HMDB IDHMDB0259909
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-
DescriptionWS79089B belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. WS79089B is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- 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
Synonyms
ValueSource
Sodium 1,6,9,14-tetrahydroxy-3-(2-hydroxypropyl)-7-methoxy-8,13-dioxo-5,6,8,13-tetrahydrobenzo(a)naphthacene-2-carboxylateMeSH
Chemical FormulaC27H22O10
Average Molecular Weight506.463
Monoisotopic Molecular Weight506.121296908
IUPAC Name2,5,11,17-tetrahydroxy-7-(2-hydroxypropyl)-13-methoxy-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),2,4,6,8,12,16,18,20-nonaene-6-carboxylic acid
Traditional Name2,5,11,17-tetrahydroxy-7-(2-hydroxypropyl)-13-methoxy-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),2,4,6,8,12,16,18,20-nonaene-6-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C2C(O)CC3=CC(CC(C)O)=C(C(O)=O)C(O)=C3C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O
InChI Identifier
InChI=1S/C27H22O10/c1-9(28)6-10-7-11-8-14(30)18-19(15(11)23(32)16(10)27(35)36)25(34)20-21(26(18)37-2)24(33)17-12(22(20)31)4-3-5-13(17)29/h3-5,7,9,14,28-30,32,34H,6,8H2,1-2H3,(H,35,36)
InChI KeyXBWMJMIOZSMYBR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthacenes
Sub ClassTetracenequinones
Direct ParentTetracenequinones
Alternative Parents
Substituents
  • Tetracenequinone
  • 9,10-anthraquinone
  • 1,4-anthraquinone
  • Anthracene
  • Phenanthrene
  • 2-naphthalenecarboxylic acid
  • 2-naphthalenecarboxylic acid or derivatives
  • 1-naphthol
  • Salicylic acid or derivatives
  • Hydroxybenzoic acid
  • Aryl ketone
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Polyol
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
PropertyValueSource
logP1.67ALOGPS
logP4.38ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.62ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.82 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity131.73 m³·mol⁻¹ChemAxon
Polarizability50.9 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+218.90432859911
AllCCS[M+H-H2O]+216.90432859911
AllCCS[M+Na]+221.25432859911
AllCCS[M+NH4]+220.73332859911
AllCCS[M-H]-220.06532859911
AllCCS[M+Na-2H]-221.10232859911
AllCCS[M+HCOO]-222.40132859911
DeepCCS[M+H]+206.20830932474
DeepCCS[M-H]-203.81330932474
DeepCCS[M-2H]-236.69630932474
DeepCCS[M+Na]+212.12130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-COC1=C2C(O)CC3=CC(CC(C)O)=C(C(O)=O)C(O)=C3C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O6070.8Standard polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-COC1=C2C(O)CC3=CC(CC(C)O)=C(C(O)=O)C(O)=C3C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O3136.9Standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-COC1=C2C(O)CC3=CC(CC(C)O)=C(C(O)=O)C(O)=C3C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O4641.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TMS,isomer #11COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C124043.4Semi standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TMS,isomer #11COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C124328.9Standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TMS,isomer #11COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C125288.1Standard polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #1COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C123954.9Semi standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #1COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C124328.8Standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #1COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C125016.1Standard polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #11COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C123989.6Semi standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #11COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C124327.9Standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #11COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C124985.8Standard polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #12COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C124022.9Semi standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #12COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C124320.8Standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #12COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C124931.9Standard polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #1COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C123950.7Semi standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #1COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C124311.3Standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #1COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C124744.3Standard polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #2COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C123992.7Semi standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #2COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C124312.6Standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #2COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C124701.4Standard polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #6COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C124009.7Semi standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #6COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C124300.5Standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #6COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C124686.6Standard polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TBDMS,isomer #11COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)=C124651.7Semi standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TBDMS,isomer #11COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)=C124842.9Standard non polar33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TBDMS,isomer #11COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)=C125360.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound133026
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 ]