NP-MRD: Showing NP-Card for Pinensin B (NP0014446)

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Record Information

Version

2.0

Created at

2021-01-05 23:36:30 UTC

Updated at

2021-07-15 17:17:19 UTC

NP-MRD ID

NP0014446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pinensin B

Provided By

NPAtlas

Description

Pinensin B is found in Chitinophaga pinensis. Based on a literature review very few articles have been published on Pinensin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

     RDKit          3D

277282  0  0  0  0  0  0  0  0999 V2000
   -5.2284    0.9601   -4.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    2.3512   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    2.8299   -3.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    1.9402   -2.5887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    2.0184   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.9234   -0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    2.2162   -2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    3.1232   -2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    3.3775   -2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    1.5027   -3.8155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.1746   -4.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    0.0182   -5.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -1.0589   -3.3743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1348   -0.6860   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -1.7606   -1.4526 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.7240   -0.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4951   -1.5174    0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3580   -0.6516    0.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -0.3312    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -0.7844   -0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    0.5572    1.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9650    1.9434    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    2.6450    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    3.4947   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    3.9254   -1.6484 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.3804   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    2.6108   -0.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    0.8126    0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0800    0.6037    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2535    0.1694    2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2926    0.8675    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2402    1.3206   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5152    1.5643   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5831    0.7052    0.7552 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013    1.3115    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1738    2.0198    2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3601    1.1959    2.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7101    2.5576    3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557    3.2363    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.2569    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3637    0.9363    1.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0670   -0.2194    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9183   -0.1322    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9449   -1.5551    1.8063 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6735   -2.5218    0.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6292   -1.5953    3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0818   -1.2571    2.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6343   -0.0014    3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9440   -0.1809    2.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2155   -1.4647    2.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0493   -2.1351    2.7226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -2.6973    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.7690    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -2.8789    1.7704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -2.6892    3.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8614   -2.3347    4.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3754   -2.2296    5.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -3.5103    3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -1.9525    3.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -2.2448    2.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -1.0574    4.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    0.3409    4.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6044    0.8290    4.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    1.2055    3.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    2.2533    3.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.9573    4.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    0.6849    5.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4153   -0.7265    5.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -1.3565    6.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   -1.4523    4.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863   -1.1965    4.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4877   -0.8569    2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477   -0.4850    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6996   -0.2716    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9324   -0.3604    2.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722   -2.4558    4.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733   -2.4171    5.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446   -3.6020    3.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173   -3.9808    2.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.4615   -4.3778    4.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0516   -5.6248    4.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -3.6251    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2539   -3.0696    0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648   -3.8666    0.7466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519   -5.0511    0.9379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5825   -6.1420   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4054   -7.5989   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8038   -4.7410    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3214    1.5182   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

277282  0  0  0  0  0  0  0  0999 V2000
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M  END

RDKit          3D

277282  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉₀H₁₃₂N₂₆O₂₇S₂

Average Mass

2074.3200 Da

Monoisotopic Mass

2072.91967 Da

IUPAC Name

(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[(2S)-2-[(2Z)-2-{[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-(1H-imidazol-5-yl)propanamido]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-diethylidene-7-[(1H-imidazol-5-yl)methyl]-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-47-(propan-2-yl)-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecaazabicyclo[20.18.12]dopentacontane-26-carboxylic acid

Traditional Name

(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[(2S)-2-[(2Z)-2-{[(2S)-1-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-(3H-imidazol-4-yl)propanamido]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-diethylidene-7-(3H-imidazol-4-ylmethyl)-47-isopropyl-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecaazabicyclo[20.18.12]dopentacontane-26-carboxylic acid

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C90H132N26O27S2/c1-15-42(10)68-85(137)110-61(90(142)143)36-145-45(13)70-87(139)108-59(30-66(122)123)80(132)107-58(29-65(120)121)79(131)104-54(22-23-64(118)119)73(125)95-34-63(117)100-56(27-48-32-93-38-97-48)78(130)105-55(25-40(6)7)77(129)109-60(82(134)102-51(17-3)74(126)101-53(19-5)76(128)112-69(43(11)16-2)86(138)113-68)35-144-46(14)71(88(140)111-67(41(8)9)84(136)99-44(12)72(124)114-70)115-81(133)57(28-49-33-94-39-98-49)106-75(127)52(18-4)103-83(135)62-21-20-24-116(62)89(141)50(91)26-47-31-92-37-96-47/h17-19,31-33,37-46,50,54-62,67-71H,15-16,20-30,34-36,91H2,1-14H3,(H,92,96)(H,93,97)(H,94,98)(H,95,125)(H,99,136)(H,100,117)(H,101,126)(H,102,134)(H,103,135)(H,104,131)(H,105,130)(H,106,127)(H,107,132)(H,108,139)(H,109,129)(H,110,137)(H,111,140)(H,112,128)(H,113,138)(H,114,124)(H,115,133)(H,118,119)(H,120,121)(H,122,123)(H,142,143)/b51-17-,52-18-,53-19-/t42-,43-,44-,45+,46-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-,70-,71+/m0/s1

InChI Key

ZZKXLMIYEUNQFX-JJYMQDPISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chitinophaga pinensis	NPAtlas	26211520

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Not Available

External Links

NPAtlas ID

NPA020236

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35000189

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pinensin B (NP0014446)

MOL for NP0014446 (Pinensin B)

3D MOL for NP0014446 (Pinensin B)

3D SDF for NP0014446 (Pinensin B)

3D-SDF for NP0014446 (Pinensin B)

PDB for NP0014446 (Pinensin B)

3D PDB for NP0014446 (Pinensin B)

SMILES for NP0014446 (Pinensin B)

INCHI for NP0014446 (Pinensin B)

Structure for NP0014446 (Pinensin B)

3D Structure for NP0014446 (Pinensin B)