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Record Information
Version1.0
Created at2021-01-05 23:36:30 UTC
Updated at2021-07-15 17:17:19 UTC
NP-MRD IDNP0014446
Secondary Accession NumbersNone
Natural Product Identification
Common NamePinensin B
Provided ByNPAtlasNPAtlas Logo
Description Pinensin B is found in Chitinophaga pinensis. It was first documented in 2015 (PMID: 26211520). Based on a literature review a significant number of articles have been published on Pinensin B (PMID: 34606201) (PMID: 34606200) (PMID: 34606199) (PMID: 34606198).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC90H132N26O27S2
Average Mass2074.3200 Da
Monoisotopic Mass2072.91967 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 NumberNot Available
SMILESNot 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 KeyZZKXLMIYEUNQFX-JJYMQDPISA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Chitinophaga pinensis
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID35000189
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588754
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mohr KI, Volz C, Jansen R, Wray V, Hoffmann J, Bernecker S, Wink J, Gerth K, Stadler M, Muller R: Pinensins: the first antifungal lantibiotics. Angew Chem Int Ed Engl. 2015 Sep 14;54(38):11254-8. doi: 10.1002/anie.201500927. Epub 2015 Jul 24. [PubMed:26211520 ]
  2. Louw Q, Dizon J, Niekerk SMv, Ernstzen D, Grimmer K: Contextualised evidence-based rehabilitation recommendations to optimise function in African people with stroke. 2020. [PubMed:34606201 ]
  3. Grimmer K, Leibbrandt D, Ernstzen D, Morris L, van Niekerk SM, Inglis-Jassiem G: South African stroke rehabilitation pathways and associated rehabilitation costs. 2020. [PubMed:34606200 ]
  4. Tawa N, Rhoda A, Brink Y, Urimubenshi G, Giljam-Enright M, Charumbira MY, Niekerk SMv, Louw Q: Stroke rehabilitation services in Africa - Challenges and opportunities: A scoping review of the literature. 2020. [PubMed:34606199 ]
  5. Giljam-Enright M, Statham S, Inglis-Jassiem G, van Niekerk L: The social determinants of health in rural and urban South Africa: A collective case study of Xhosa women with stroke. 2020. [PubMed:34606198 ]