Home SDF/Mol File Procalcitonin

SDF/Mol File of Procalcitonin (C153H228N40O47S3)

Identification of Procalcitonin Chemical Compound

2D chemical structure image of Procalcitonin
Chemical Formula C153H228N40O47S3
Molecular Weight 3475.88222 g/mol
IUPAC Name (3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S,2R)-1-{[(1S)-1-{[(1S,2S)-1-[({[(1S)-1-[({[(2S)-1-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-{[(4R,7S,10S,13S,16S,22R)-22-amino-16-(carbamoylmethyl)-7-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-yl]formamido}-4-(methylsulfanyl)butanamido]-4-methylpentanamido]acetamido}-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]propanoic acid
SMILES String
InChI InChI=1S/C153H228N40O47S3/c1-17-76(8)120(146(233)164-67-115(207)185-119(75(6)7)145(232)163-64-113(205)167-78(10)152(239)192-50-29-38-107(192)143(230)165-68-118(211)212)187-126(213)77(9)168-147(234)122(80(12)196)188-132(219)93(45-47-110(157)202)172-144(231)108-39-30-51-193(108)153(240)104(58-86-35-25-20-26-36-86)182-150(237)124(82(14)198)190-140(227)100(59-88-63-160-72-166-88)178-134(221)97(55-84-31-21-18-22-32-84)176-129(216)91(37-27-28-49-154)170-137(224)102(61-112(159)204)179-135(222)98(56-85-33-23-19-24-34-85)177-138(225)103(62-117(209)210)180-130(217)92(44-46-109(156)201)173-149(236)123(81(13)197)189-139(226)99(57-87-40-42-89(200)43-41-87)181-148(235)121(79(11)195)186-116(208)66-162-128(215)95(53-73(2)3)174-131(218)94(48-52-241-16)171-142(229)106-71-243-242-70-90(155)127(214)161-65-114(206)169-101(60-111(158)203)136(223)175-96(54-74(4)5)133(220)183-105(69-194)141(228)191-125(83(15)199)151(238)184-106/h18-26,31-36,40-43,63,72-83,90-108,119-125,194-200H,17,27-30,37-39,44-62,64-71,154-155H2,1-16H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,160,166)(H,161,214)(H,162,215)(H,163,232)(H,164,233)(H,165,230)(H,167,205)(H,168,234)(H,169,206)(H,170,224)(H,171,229)(H,172,231)(H,173,236)(H,174,218)(H,175,223)(H,176,216)(H,177,225)(H,178,221)(H,179,222)(H,180,217)(H,181,235)(H,182,237)(H,183,220)(H,184,238)(H,185,207)(H,186,208)(H,187,213)(H,188,219)(H,189,226)(H,190,227)(H,191,228)(H,209,210)(H,211,212)/t76-,77-,78-,79+,80+,81+,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-,124-,125-/m0/s1
InChIKey CWCXERYKLSEGEZ-KDKHKZEGSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of Procalcitonin 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 Procalcitonin 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 Procalcitonin
Ball-and-stick model of Procalcitonin




More Properties of Procalcitonin

For physicochemical, thermodynamic, and other property data & information, the followings are available from “ChemRTP”, a real-time chemical predictor based on an advanced QSPR:


Additional Information for Identifying Procalcitonin Molecule

  • Chemical structure of Procalcitonin

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Procalcitonin is available in chemical structure page of Procalcitonin, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of Procalcitonin

    The molecular weight of Procalcitonin is available in molecular weight page of Procalcitonin, 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 Procalcitonin

    The chemical formula of Procalcitonin is given in chemical formula page of Procalcitonin, 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 Procalcitonin

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of Procalcitonin is:

    InChI=1S/C153H228N40O47S3/c1-17-76(8)120(146(233)164-67-115(207)185-119(75(6)7)145(232)163-64-113(205)167-78(10)152(239)192-50-29-38-107(192)143(230)165-68-118(211)212)187-126(213)77(9)168-147(234)122(80(12)196)188-132(219)93(45-47-110(157)202)172-144(231)108-39-30-51-193(108)153(240)104(58-86-35-25-20-26-36-86)182-150(237)124(82(14)198)190-140(227)100(59-88-63-160-72-166-88)178-134(221)97(55-84-31-21-18-22-32-84)176-129(216)91(37-27-28-49-154)170-137(224)102(61-112(159)204)179-135(222)98(56-85-33-23-19-24-34-85)177-138(225)103(62-117(209)210)180-130(217)92(44-46-109(156)201)173-149(236)123(81(13)197)189-139(226)99(57-87-40-42-89(200)43-41-87)181-148(235)121(79(11)195)186-116(208)66-162-128(215)95(53-73(2)3)174-131(218)94(48-52-241-16)171-142(229)106-71-243-242-70-90(155)127(214)161-65-114(206)169-101(60-111(158)203)136(223)175-96(54-74(4)5)133(220)183-105(69-194)141(228)191-125(83(15)199)151(238)184-106/h18-26,31-36,40-43,63,72-83,90-108,119-125,194-200H,17,27-30,37-39,44-62,64-71,154-155H2,1-16H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,160,166)(H,161,214)(H,162,215)(H,163,232)(H,164,233)(H,165,230)(H,167,205)(H,168,234)(H,169,206)(H,170,224)(H,171,229)(H,172,231)(H,173,236)(H,174,218)(H,175,223)(H,176,216)(H,177,225)(H,178,221)(H,179,222)(H,180,217)(H,181,235)(H,182,237)(H,183,220)(H,184,238)(H,185,207)(H,186,208)(H,187,213)(H,188,219)(H,189,226)(H,190,227)(H,191,228)(H,209,210)(H,211,212)/t76-,77-,78-,79+,80+,81+,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-,124-,125-/m0/s1

    It can provide a standard way to encode the molecular information of Procalcitonin 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 Procalcitonin is:

    InChIKey=CWCXERYKLSEGEZ-KDKHKZEGSA-N

    The InChIKey may allow easier web searches for Procalcitonin, but it needs to be linked to the full InChI to get back to the original structure of the Procalcitonin since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of Procalcitonin

    The Procalcitonin compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Procalcitonin including the registry numbers are listed below, if available:

    • Procalcitonin

Additional Outstanding Products

Procalcitonin Identification Summary Frequently Asked Questions (FAQs)

What’s the Procalcitonin formula?
C153H228N40O47S3
How many atoms and what elements are included in the Procalcitonin molecule?
471 atom(s) - 228 Hydrogen atom(s), 153 Carbon atom(s), 40 Nitrogen atom(s), 47 Oxygen atom(s) and 3 Sulfur atom(s)
How many chemical bonds and what kind of bonds are in the Procalcitonin structure?
478 bond(s) - 250 non-H bond(s), 67 multiple bond(s), 93 rotatable bond(s), 38 double bond(s), 29 aromatic bond(s), 3 five-membered ring(s), 4 six-membered ring(s), 2 carboxylic acid(s) (aliphatic), 4 primary amide(s) (aliphatic), 30 secondary amide(s) (aliphatic), 2 tertiary amide(s) (aliphatic), 2 primary amine(s) (aliphatic), 8 hydroxyl group(s), 1 aromatic hydroxyl(s), 1 primary alcohol(s), 5 secondary alcohol(s), 1 sulfide(s), 1 disulfide(s), 2 Pyrrolidine(s) and 1 Imidazole(s)
What’s the Procalcitonin’s molar mass?
3475.88222 g/mol
What’s the SMILES structure of Procalcitonin?
What’s the InChI code of Procalcitonin?
InChI=1S/C153H228N40O47S3/c1-17-76(8)120(146(233)164-67-115(207)185-119(75(6)7)145(232)163-64-113(205)167-78(10)152(239)192-50-29-38-107(192)143(230)165-68-118(211)212)187-126(213)77(9)168-147(234)122(80(12)196)188-132(219)93(45-47-110(157)202)172-144(231)108-39-30-51-193(108)153(240)104(58-86-35-25-20-26-36-86)182-150(237)124(82(14)198)190-140(227)100(59-88-63-160-72-166-88)178-134(221)97(55-84-31-21-18-22-32-84)176-129(216)91(37-27-28-49-154)170-137(224)102(61-112(159)204)179-135(222)98(56-85-33-23-19-24-34-85)177-138(225)103(62-117(209)210)180-130(217)92(44-46-109(156)201)173-149(236)123(81(13)197)189-139(226)99(57-87-40-42-89(200)43-41-87)181-148(235)121(79(11)195)186-116(208)66-162-128(215)95(53-73(2)3)174-131(218)94(48-52-241-16)171-142(229)106-71-243-242-70-90(155)127(214)161-65-114(206)169-101(60-111(158)203)136(223)175-96(54-74(4)5)133(220)183-105(69-194)141(228)191-125(83(15)199)151(238)184-106/h18-26,31-36,40-43,63,72-83,90-108,119-125,194-200H,17,27-30,37-39,44-62,64-71,154-155H2,1-16H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,160,166)(H,161,214)(H,162,215)(H,163,232)(H,164,233)(H,165,230)(H,167,205)(H,168,234)(H,169,206)(H,170,224)(H,171,229)(H,172,231)(H,173,236)(H,174,218)(H,175,223)(H,176,216)(H,177,225)(H,178,221)(H,179,222)(H,180,217)(H,181,235)(H,182,237)(H,183,220)(H,184,238)(H,185,207)(H,186,208)(H,187,213)(H,188,219)(H,189,226)(H,190,227)(H,191,228)(H,209,210)(H,211,212)/t76-,77-,78-,79+,80+,81+,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-,124-,125-/m0/s1
What’s the InChIKey format of Procalcitonin?
CWCXERYKLSEGEZ-KDKHKZEGSA-N

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