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SDF/Mol File of Ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] (C66H105N21O23)

Identification of Ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] Chemical Compound

2D chemical structure image of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]
Chemical Formula C66H105N21O23
Molecular Weight 1560.6668 g/mol
IUPAC Name (4S)-4-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]propanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]propanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
SMILES String CCC(C)C(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)CC)C(=O)NC(CC(N)=O)C(=O)NC(CCC(O)=O)C(=O)NC(C)C(O)=O
InChI InChI=1S/C66H105N21O23/c1-12-29(5)49(69)63(106)85-44(25-88)62(105)81-38(14-17-45(67)89)56(99)75-34(10)55(98)86-50(28(3)4)64(107)83-42(21-37-24-71-27-73-37)60(103)76-31(7)52(95)74-32(8)54(97)82-41(20-36-23-70-26-72-36)59(102)77-33(9)53(96)79-40(16-19-48(93)94)58(101)87-51(30(6)13-2)65(108)84-43(22-46(68)90)61(104)80-39(15-18-47(91)92)57(100)78-35(11)66(109)110/h23-24,26-35,38-44,49-51,88H,12-22,25,69H2,1-11H3,(H2,67,89)(H2,68,90)(H,70,72)(H,71,73)(H,74,95)(H,75,99)(H,76,103)(H,77,102)(H,78,100)(H,79,96)(H,80,104)(H,81,105)(H,82,97)(H,83,107)(H,84,108)(H,85,106)(H,86,98)(H,87,101)(H,91,92)(H,93,94)(H,109,110)/t29-,30-,31-,32-,33-,34-,35-,38-,39-,40-,41-,42-,43-,44-,49-,50-,51-/m0/s1
InChIKey CHRYAFISZKWIOS-ASPSQLKYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

3D chemical structure image of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]
Ball-and-stick model of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]

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Additional Information for Identifying Ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] Molecule

  • Chemical structure of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] is available in chemical structure page of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix], which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]

    The molecular weight of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] is available in molecular weight page of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix], which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]

    The chemical formula of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] is given in chemical formula page of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix], which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] is:

    InChI=1S/C66H105N21O23/c1-12-29(5)49(69)63(106)85-44(25-88)62(105)81-38(14-17-45(67)89)56(99)75-34(10)55(98)86-50(28(3)4)64(107)83-42(21-37-24-71-27-73-37)60(103)76-31(7)52(95)74-32(8)54(97)82-41(20-36-23-70-26-72-36)59(102)77-33(9)53(96)79-40(16-19-48(93)94)58(101)87-51(30(6)13-2)65(108)84-43(22-46(68)90)61(104)80-39(15-18-47(91)92)57(100)78-35(11)66(109)110/h23-24,26-35,38-44,49-51,88H,12-22,25,69H2,1-11H3,(H2,67,89)(H2,68,90)(H,70,72)(H,71,73)(H,74,95)(H,75,99)(H,76,103)(H,77,102)(H,78,100)(H,79,96)(H,80,104)(H,81,105)(H,82,97)(H,83,107)(H,84,108)(H,85,106)(H,86,98)(H,87,101)(H,91,92)(H,93,94)(H,109,110)/t29-,30-,31-,32-,33-,34-,35-,38-,39-,40-,41-,42-,43-,44-,49-,50-,51-/m0/s1

    It can provide a standard way to encode the molecular information of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] is:

    InChIKey=CHRYAFISZKWIOS-ASPSQLKYSA-N

    The InChIKey may allow easier web searches for ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix], but it needs to be linked to the full InChI to get back to the original structure of the ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]

    The ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] including the registry numbers are listed below, if available:

    • ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]

Ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] Identification Summary Frequently Asked Questions (FAQs)

What’s the ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] formula?
C66H105N21O23
How many atoms and what elements are included in the ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] molecule?
215 atom(s) - 105 Hydrogen atom(s), 66 Carbon atom(s), 21 Nitrogen atom(s), and 23 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix] structure?
216 bond(s) - 111 non-H bond(s), 29 multiple bond(s), 50 rotatable bond(s), 19 double bond(s), 10 aromatic bond(s), 2 five-membered ring(s), 3 carboxylic acid(s) (aliphatic), 2 primary amide(s) (aliphatic), 14 secondary amide(s) (aliphatic), 1 primary amine(s) (aliphatic), 4 hydroxyl group(s), 1 primary alcohol(s), and 2 Imidazole(s)
What’s the ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]’s molar mass?
1560.6668 g/mol
What’s the SMILES structure of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]?
CCC(C)C(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)CC)C(=O)NC(CC(N)=O)C(=O)NC(CCC(O)=O)C(=O)NC(C)C(O)=O
What’s the InChI code of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]?
InChI=1S/C66H105N21O23/c1-12-29(5)49(69)63(106)85-44(25-88)62(105)81-38(14-17-45(67)89)56(99)75-34(10)55(98)86-50(28(3)4)64(107)83-42(21-37-24-71-27-73-37)60(103)76-31(7)52(95)74-32(8)54(97)82-41(20-36-23-70-26-72-36)59(102)77-33(9)53(96)79-40(16-19-48(93)94)58(101)87-51(30(6)13-2)65(108)84-43(22-46(68)90)61(104)80-39(15-18-47(91)92)57(100)78-35(11)66(109)110/h23-24,26-35,38-44,49-51,88H,12-22,25,69H2,1-11H3,(H2,67,89)(H2,68,90)(H,70,72)(H,71,73)(H,74,95)(H,75,99)(H,76,103)(H,77,102)(H,78,100)(H,79,96)(H,80,104)(H,81,105)(H,82,97)(H,83,107)(H,84,108)(H,85,106)(H,86,98)(H,87,101)(H,91,92)(H,93,94)(H,109,110)/t29-,30-,31-,32-,33-,34-,35-,38-,39-,40-,41-,42-,43-,44-,49-,50-,51-/m0/s1
What’s the InChIKey format of ovalbumin (324-338) [Gallus gallus]/[Coturnix coturnix]?
CHRYAFISZKWIOS-ASPSQLKYSA-N

447 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).

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