Bilirubin - Moligand™, ≥98% , CAS No.635-65-4

CAS: 635-65-4 Cat. No.: B104211 Formula: C₃₃H₃₆N₄O₆ Molecular Weight: 584.66 Beilstein Registry Number: 74376 EC Number: 211-239-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS015895627 | BSPBio_002531 | EINECS 211-239-7 | HY-N0323 | 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-Biline-8,12-dipropanoate | 3-(2-((3-(2-carboxyethyl)-4-methyl-5-((Z)-(3-methyl-5-oxo-4-vinyl-1H-pyrrol-2(5H)-ylide

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Bilirubin is a principal pigment of bile and one of the major end products of hemoglobin decomposition. It contains conjugated double bonds and reactive hydrogen atoms. Serves as a physiological antioxidant. Reported to cross the blood-brain barrier and exert significant antioxidant effects in the brain. This product corresponds to the unconjugated form. Extinction coefficient (454 nm, CHCl3):59,100-62,300 M-1cm-1.
A principal pigment of bile and one of the major end products of hemoglobin decomposition

Specifications

Synonyms

AKOS015895627 | BSPBio_002531 | EINECS 211-239-7 | HY-N0323 | 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-Biline-8,12-dipropanoate | 3-(2-((3-(2-carboxyethyl)-4-methyl-5-((Z)-(3-methyl-5-oxo-4-vinyl-1H-pyrrol-2(5H)-ylide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Well over 99% of total bilirubin is transported as a conjugate with albumin. Abnormally high levels of bilirubin can cause severe neurological damage, but mildly elevated levels are linked to protection from oxidative stress.

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

Pubchem Sid

488195199

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195199

Canonical Smiles

CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C

IUPAC Name

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

InChIKey

BPYKTIZUTYGOLE-IFADSCNNSA-N

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-

Isomeric SMILES

CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C

WGK Germany

2

RTECS

DU3038000

Molecular Weight

584.66

Beilstein

74376

Reaxy-Rn

1236109

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1236109&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrapyrroles and derivatives
      • Subclass Bilirubins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrapyrroles and derivatives
• Subclass: Bilirubins
• Intermediate Tree Nodes: Not available
• Direct Parent: Bilirubins
• Alternative Parents: Substituted pyrroles Dicarboxylic acids and derivatives Pyrrolines Heteroaromatic compounds Secondary carboxylic acid amides Lactams Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bilirubin skeleton - Dicarboxylic acid or derivatives - Substituted pyrrole - Pyrrole - Pyrroline - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.
• External Descriptors: dicarboxylic acid - biladienes

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (1 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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CASP1 Tchem Caspase-1 (6235 Activities)

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CASP7 Tchem Caspase-7 (3146 Activities)

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UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

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Caco-2 (12174 Activities)

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UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)

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UGT2B17 Tbio UDP-glucuronosyltransferase 2B17 (197 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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SLCO1A2 Tchem Solute carrier organic anion transporter family member 1A2 (104 Activities)

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UGT1A6 Tbio UDP-glucuronosyltransferase 1-6 (221 Activities)

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UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Salmonella typhimurium (15756 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Slco1a1 Solute carrier organic anion transporter family member 1A1 (265 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform (10 mg/ml), benzene, chlorobenzene, carbon disulfide, alkaline solutions, aqueous acid, ethanol (slightly), and ether (slightly). Insoluble in water.
• Sensitivity: Light & Heat & Air sensitive
• Refractive Index: 1.72
• Boil Point(°C): 925.16°C/760mmHg
• Melt Point(°C): 192°C
• Molecular Weight: 584.700 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 584.263 Da
• Monoisotopic Mass: 584.263 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 635-65-4, the molecular formula is C33H36N4O6, and the molecular weight is 584.66 g/mol. InChIKey BPYKTIZUTYGOLE-IFADSCNNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.