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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:13:55 UTC
Update Date2021-09-14 15:47:49 UTC
HMDB IDHMDB0061034
Secondary Accession Numbers
  • HMDB61034
Metabolite Identification
Common NameMetabolite M6
DescriptionMetabolite M6 belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Metabolite M6 is a very strong basic compound (based on its pKa).
Structure
Data?1563866137
SynonymsNot Available
Chemical FormulaC30H42N4O4
Average Molecular Weight522.6789
Monoisotopic Molecular Weight522.320605852
IUPAC Name(2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butylpiperazine-2-carboximidic acid
Traditional Name(2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butylpiperazine-2-carboximidic acid
CAS Registry NumberNot Available
SMILES
CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C12
InChI Identifier
InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23+,25-,26+,27-/m1/s1
InChI KeyMKMGKCALCCOODL-GVPWJHIJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • Aralkylamine
  • N-alkylpiperazine
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Piperazine
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboximidic acid
  • Carboximidic acid derivative
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • 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
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP2.08ALOGPS
logP1ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)5.83ChemAxon
pKa (Strongest Basic)9.19ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area120.91 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity149.19 m³·mol⁻¹ChemAxon
Polarizability58.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+215.58931661259
DarkChem[M-H]-205.95631661259
DeepCCS[M-2H]-249.39530932474
DeepCCS[M+Na]+223.58330932474
AllCCS[M+H]+229.032859911
AllCCS[M+H-H2O]+227.632859911
AllCCS[M+NH4]+230.432859911
AllCCS[M+Na]+230.832859911
AllCCS[M-H]-218.732859911
AllCCS[M+Na-2H]-220.732859911
AllCCS[M+HCOO]-223.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Metabolite M6CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C124217.6Standard polar33892256
Metabolite M6CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C123061.5Standard non polar33892256
Metabolite M6CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C124126.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Metabolite M6,1TMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O3799.8Semi standard non polar33892256
Metabolite M6,1TMS,isomer #2CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C3845.7Semi standard non polar33892256
Metabolite M6,1TMS,isomer #3CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C3750.7Semi standard non polar33892256
Metabolite M6,1TMS,isomer #4CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C3867.4Semi standard non polar33892256
Metabolite M6,1TMS,isomer #5CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O3928.0Semi standard non polar33892256
Metabolite M6,2TMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C3752.9Semi standard non polar33892256
Metabolite M6,2TMS,isomer #10CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C3873.8Semi standard non polar33892256
Metabolite M6,2TMS,isomer #2CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C3667.2Semi standard non polar33892256
Metabolite M6,2TMS,isomer #3CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C3737.5Semi standard non polar33892256
Metabolite M6,2TMS,isomer #4CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O3814.9Semi standard non polar33892256
Metabolite M6,2TMS,isomer #5CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C)O[Si](C)(C)C3707.1Semi standard non polar33892256
Metabolite M6,2TMS,isomer #6CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3788.5Semi standard non polar33892256
Metabolite M6,2TMS,isomer #7CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C3846.4Semi standard non polar33892256
Metabolite M6,2TMS,isomer #8CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3709.2Semi standard non polar33892256
Metabolite M6,2TMS,isomer #9CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C3789.2Semi standard non polar33892256
Metabolite M6,3TMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C)O[Si](C)(C)C3670.2Semi standard non polar33892256
Metabolite M6,3TMS,isomer #10CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3781.6Semi standard non polar33892256
Metabolite M6,3TMS,isomer #2CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3728.9Semi standard non polar33892256
Metabolite M6,3TMS,isomer #3CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C3768.2Semi standard non polar33892256
Metabolite M6,3TMS,isomer #4CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3666.3Semi standard non polar33892256
Metabolite M6,3TMS,isomer #5CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C3729.7Semi standard non polar33892256
Metabolite M6,3TMS,isomer #6CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C3788.7Semi standard non polar33892256
Metabolite M6,3TMS,isomer #7CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3701.2Semi standard non polar33892256
Metabolite M6,3TMS,isomer #8CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C)O[Si](C)(C)C3770.9Semi standard non polar33892256
Metabolite M6,3TMS,isomer #9CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3830.4Semi standard non polar33892256
Metabolite M6,4TMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3681.0Semi standard non polar33892256
Metabolite M6,4TMS,isomer #2CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C)O[Si](C)(C)C3724.9Semi standard non polar33892256
Metabolite M6,4TMS,isomer #3CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3772.0Semi standard non polar33892256
Metabolite M6,4TMS,isomer #4CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3735.3Semi standard non polar33892256
Metabolite M6,4TMS,isomer #5CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3779.9Semi standard non polar33892256
Metabolite M6,5TMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3763.5Semi standard non polar33892256
Metabolite M6,5TMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3347.0Standard non polar33892256
Metabolite M6,5TMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4596.0Standard polar33892256
Metabolite M6,1TBDMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O3979.8Semi standard non polar33892256
Metabolite M6,1TBDMS,isomer #2CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C4027.5Semi standard non polar33892256
Metabolite M6,1TBDMS,isomer #3CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C3933.6Semi standard non polar33892256
Metabolite M6,1TBDMS,isomer #4CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C4033.6Semi standard non polar33892256
Metabolite M6,1TBDMS,isomer #5CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O4126.4Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C4117.9Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #10CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C4254.8Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #2CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C4017.3Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #3CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C4095.1Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #4CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O4206.5Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #5CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4066.6Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #6CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4129.0Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #7CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C4231.6Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #8CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4062.7Semi standard non polar33892256
Metabolite M6,2TBDMS,isomer #9CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C4190.8Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #1CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4174.9Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #10CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4364.0Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #2CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4245.1Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #3CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C4367.1Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #4CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4160.8Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #5CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C4318.9Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #6CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C4381.6Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #7CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4216.8Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #8CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4350.2Semi standard non polar33892256
Metabolite M6,3TBDMS,isomer #9CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4400.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Metabolite M6 GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-8734930000-4ed0af2ba2acd285e7932017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metabolite M6 GC-MS (2 TMS) - 70eV, Positivesplash10-0ued-9517626000-ccc6cb483c36e9b5c5412017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 10V, Positive-QTOFsplash10-0abi-4100790000-360c016b13b3ab893a742017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 20V, Positive-QTOFsplash10-00di-7212910000-c7a8526c1d76e4463f942017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 40V, Positive-QTOFsplash10-0592-9241200000-21483fb7006578bcca092017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 10V, Negative-QTOFsplash10-00di-0000190000-615a653154a58872aa5a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 20V, Negative-QTOFsplash10-0fl0-7734490000-b55072b00450f5e7db8c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 40V, Negative-QTOFsplash10-00dj-9420100000-f1c69624a63d99a572d32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 10V, Positive-QTOFsplash10-00di-1101390000-a523850705cdde373cc62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 20V, Positive-QTOFsplash10-05gi-9602730000-cbc8c7d58e7f3c2fc13f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 40V, Positive-QTOFsplash10-0a4i-3541900000-d0002fe82df5d1b5ef442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 10V, Negative-QTOFsplash10-00di-0000090000-e75eabb1716b92d9abdb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 20V, Negative-QTOFsplash10-00dm-3536490000-ceb79b1ceb25520fc0ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metabolite M6 40V, Negative-QTOFsplash10-0002-1391000000-4e1c29535e6fe736f75b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
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 Compound131770010
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 ReferencesNot Available