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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-10-28 17:05:11 UTC
Update Date2022-03-07 03:18:19 UTC
HMDB IDHMDB0240584
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4E,15E)-Bilirubin
Description(4E,15E)-Bilirubin is an isomer of bilirubin and is less lipophilic and more polar than the naturally occurring Z-Z isomer (PMID: 426785 ). Bilirubin is a bile pigment that is a degradation product of heme. In particular, bilirubin is a yellow breakdown product of normal heme catabolism. Its levels are elevated in certain diseases and it is responsible for the yellow colour of bruises. Bilirubin is an excretion product and the body does not control its levels. Bilirubin levels reflect the balance between production and excretion. Thus, there is no "normal" level of bilirubin. Bilirubin consists of an open chain of four pyrroles (tetrapyrrole). In contrast, the heme molecule is a closed ring of four pyrroles, called porphyrin (Wikipedia).
Structure
Data?1572447447
Synonyms
ValueSource
(4E,15E)-Bilirubin ixalphaHMDB
(4E,15E)-Bilirubin ixαHMDB
(e,e)-BilirubinHMDB
(e,e)-Bilirubin ixalphaHMDB
(e,e)-Bilirubin ixαHMDB
BilirubinHMDB
e,e-BilirubinHMDB
e,e-Bilirubin ixalphaHMDB
e,e-Bilirubin ixαHMDB
(4E,15E)-BilirubinHMDB
Chemical FormulaC33H36N4O6
Average Molecular Weight584.673
Monoisotopic Molecular Weight584.263484895
IUPAC Name3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
Traditional Namebiliveridine
CAS Registry Number69853-44-7
SMILES
CC1=C(C=C)\C(NC1=O)=C/C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N1
InChI Identifier
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14+
InChI KeyBPYKTIZUTYGOLE-BMNRKXRESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassBilirubins
Direct ParentBilirubins
Alternative Parents
Substituents
  • Bilirubin skeleton
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Pyrrole
  • Pyrroline
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP3.22ALOGPS
logP3.12ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.38 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity168.9 m³·mol⁻¹ChemAxon
Polarizability64.45 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+235.98430932474
DeepCCS[M-H]-233.99930932474
DeepCCS[M-2H]-267.23830932474
DeepCCS[M+Na]+241.72430932474
AllCCS[M+H]+240.732859911
AllCCS[M+H-H2O]+239.632859911
AllCCS[M+NH4]+241.732859911
AllCCS[M+Na]+242.032859911
AllCCS[M-H]-231.032859911
AllCCS[M+Na-2H]-232.732859911
AllCCS[M+HCOO]-234.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4E,15E)-BilirubinCC1=C(C=C)\C(NC1=O)=C/C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N17378.6Standard polar33892256
(4E,15E)-BilirubinCC1=C(C=C)\C(NC1=O)=C/C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N13961.0Standard non polar33892256
(4E,15E)-BilirubinCC1=C(C=C)\C(NC1=O)=C/C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N15932.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(4E,15E)-Bilirubin,1TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5322.8Semi standard non polar33892256
(4E,15E)-Bilirubin,1TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5322.9Semi standard non polar33892256
(4E,15E)-Bilirubin,1TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O5164.1Semi standard non polar33892256
(4E,15E)-Bilirubin,1TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O5376.4Semi standard non polar33892256
(4E,15E)-Bilirubin,1TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5156.0Semi standard non polar33892256
(4E,15E)-Bilirubin,1TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O5380.0Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5144.1Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O5090.5Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O5101.7Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4880.4Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5299.0Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O5087.7Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O5077.8Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O5201.1Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O5204.3Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O5018.1Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5010.2Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O5200.0Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O5203.8Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O5017.7Semi standard non polar33892256
(4E,15E)-Bilirubin,2TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5010.4Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O5049.5Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O4650.2Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O7011.2Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4754.1Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4148.0Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6293.9Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5142.7Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4758.6Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O7056.3Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4956.6Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4450.3Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6697.8Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4954.1Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4449.7Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6704.1Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4967.8Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4459.5Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6711.8Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4941.6Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4443.3Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6709.4Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #16C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4754.2Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #16C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4147.5Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #16C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6293.9Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #17C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5070.9Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #17C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4554.6Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #17C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6777.6Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #18C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4858.8Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #18C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4226.2Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #18C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6360.8Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #19C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4855.6Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #19C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4223.1Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #19C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6362.1Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O5050.0Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O4652.7Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O7013.1Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #20C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O5067.6Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #20C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4548.0Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #20C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6773.8Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4880.1Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4366.0Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O6657.5Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4872.4Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4357.8Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6666.1Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5143.0Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4758.8Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O7056.4Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4956.8Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4450.5Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6705.8Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4952.3Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4450.8Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6712.0Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4968.9Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4459.4Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6703.9Standard polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4942.3Semi standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4443.5Standard non polar33892256
(4E,15E)-Bilirubin,3TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6701.5Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4983.7Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4738.8Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6778.6Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4735.8Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4237.9Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6041.7Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4942.9Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4540.7Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6457.0Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4935.5Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4532.3Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6460.5Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4736.7Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4240.6Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6042.1Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4735.4Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4237.1Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6048.0Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4887.2Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4311.5Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6122.5Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4841.6Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4439.7Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6404.0Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4842.8Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4439.2Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6416.6Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4851.5Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4447.6Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6407.8Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4835.9Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4432.5Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6413.7Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4659.8Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4175.7Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5986.5Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4943.2Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4541.0Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6457.1Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4935.2Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4532.9Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6460.5Standard polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4736.2Semi standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4240.9Standard non polar33892256
(4E,15E)-Bilirubin,4TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6048.3Standard polar33892256
(4E,15E)-Bilirubin,1TBDMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5517.6Semi standard non polar33892256
(4E,15E)-Bilirubin,1TBDMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5517.4Semi standard non polar33892256
(4E,15E)-Bilirubin,1TBDMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O5397.6Semi standard non polar33892256
(4E,15E)-Bilirubin,1TBDMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5504.5Semi standard non polar33892256
(4E,15E)-Bilirubin,1TBDMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5396.1Semi standard non polar33892256
(4E,15E)-Bilirubin,1TBDMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5507.7Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5501.1Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5443.7Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5454.1Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5279.2Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC1=O5578.0Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O5448.2Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5435.0Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5512.2Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5511.3Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O5394.4Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5397.7Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5510.5Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5512.2Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O5394.3Semi standard non polar33892256
(4E,15E)-Bilirubin,2TBDMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5398.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS ("(4E,15E)-Bilirubin,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15E)-Bilirubin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15E)-Bilirubin 10V, Negative-QTOFsplash10-001i-0010090000-467141ca1354a02b0aef2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15E)-Bilirubin 20V, Negative-QTOFsplash10-00s9-0030390000-ecd6322d5a093ef12c522021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15E)-Bilirubin 40V, Negative-QTOFsplash10-000f-0090400000-57eee3679925f2fa12ee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15E)-Bilirubin 10V, Positive-QTOFsplash10-00kr-0010090000-d21be2c11a0dfd17c6e92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15E)-Bilirubin 20V, Positive-QTOFsplash10-00kr-0030190000-749f82b203e182b3e46f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15E)-Bilirubin 40V, Positive-QTOFsplash10-0kac-0291230000-962a583eff6dd8d5cf732021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
Not Available
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 ID4474753
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5315454
PDB IDNot Available
ChEBI ID132996
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. Lightner DA, Wooldridge TA, McDonagh AF: Configurational isomerization of bilirubin and the mechanism of jaundice phototherapy. Biochem Biophys Res Commun. 1979 Jan 30;86(2):235-43. doi: 10.1016/0006-291x(79)90857-x. [PubMed:426785 ]
  2. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]