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Carcinoembryonic Antigen CEA

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Description
Carcinoembryonic antigen (CEA) is a protein that is present in certain tissues of a developing baby (fetus) Carcinoembryonic Antigen (CEA) as tumor marker in lung cancer.
CAS Number
168635-85-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
965.08
Molecular Formula
C43H68N10O15
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Carcinoembryonic Antigen CEA

Carcinoembryonic Antigen Peptide 1 is a nine amino acid peptide fragment of carcinoembryonic antigen (CEA), a protein that is overexpressed in several cancer cell types, including gastrointestinal, breast, and non-small cell lung. Autologous vaccination with activated autologous dendritic cells (DC) or peripheral blood mononuclear cells (PBMC) which have been exposed to CEA peptide 1 in vitro may stimulate the host immune system to mount a cytotoxic T lymphocyte (CTL) response against tumor cells expressing CEA, thereby inhibiting tumor growth. (NCI04)

CAS Number168635-85-6
PubChem CID10306739
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
Molecular FormulaC43H69N11O14
Molecular Weight964.1
XLogP-4.3
Topological Polar Surface Area423
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count15
Rotatable Bond Count30
Heavy Atom Count68
Formal Charge0
Complexity1770
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C43H69N11O14/c1-20(2)12-27(50-37(61)26(44)15-24-8-10-25(56)11-9-24)40(64)54-32(19-55)38(62)47-18-35(59)48-23(7)36(60)49-29(16-33(45)57)41(65)51-28(13-21(3)4)39(63)52-30(17-34(46)58)42(66)53-31(43(67)68)14-22(5)6/h8-11,20-23,26-32,55-56H,12-19,44H2,1-7H3,(H2,45,57)(H2,46,58)(H,47,62)(H,48,59)(H,49,60)(H,50,61)(H,51,65)(H,52,63)(H,53,66)(H,54,64)(H,67,68)/t23-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
JHESAKNQFPFWLN-UOGODTEOSA-N
Chemical Structure
2D Structure
2D structure of Carcinoembryonic Antigen CEA
CAS: 168635-85-6
CID: 10306739
Formula: C43H69N11O14
MW: 964.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight964.1
XLogP3-4.3
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count15
Rotatable Bond Count30
Exact Mass963.50254592
Monoisotopic Mass963.50254592
Topological Polar Surface Area423 Ų
Heavy Atom Count68
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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