Np mrd loader

Record Information
Version1.0
Created at2021-01-06 02:09:07 UTC
Updated at2021-07-15 17:25:29 UTC
NP-MRD IDNP0017434
Secondary Accession NumbersNone
Natural Product Identification
Common NameDivamide B
Provided ByNPAtlasNPAtlas Logo
Description Divamide B is found in Prochloron didemni. It was first documented in 2018 (PMID: 29291350). Based on a literature review very few articles have been published on [(1S)-1-{[(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S,71S)-16,25-bis[(2S)-butan-2-yl]-65-carboxy-31-[(R)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-37-[(1R)-1-hydroxyethyl]-4,50-bis(hydroxymethyl)-22,41,47,70,71-pentamethyl-8-oxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3¹⁹,⁵⁶.3²⁸,⁵³.0⁹,¹³]Triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaen-44-yl]-C-hydroxycarbonimidoyl}-3-carboxypropyl]trimethylazanium.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC79H128N21O29S3
Average Mass1932.1900 Da
Monoisotopic Mass1930.83435 Da
IUPAC Name[(1S)-1-{[(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S,71S)-16,25-bis[(2S)-butan-2-yl]-65-carboxy-31-[(R)-carboxy(hydroxy)methyl]-37-[(1R)-1-hydroxyethyl]-4,50-bis(hydroxymethyl)-22,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-44-yl]carbamoyl}-3-carboxypropyl]trimethylazanium
Traditional Name[(1S)-1-{[(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S,71S)-16,25-bis[(2S)-butan-2-yl]-65-carboxy-31-[(R)-carboxy(hydroxy)methyl]-37-[(1R)-1-hydroxyethyl]-4,50-bis(hydroxymethyl)-22,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-44-yl]carbamoyl}-3-carboxypropyl]trimethylazanium
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CNCCCC[C@H](NC(=O)[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CS[C@@H](C)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS[C@H]3C)NC(=O)[C@H](CCC(O)=O)[N+](C)(C)C)C(=O)N[C@@H](CS[C@@H](C)[C@@H](NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N4)C(=O)N2)[C@@H](O)C(O)=O)[C@@H](C)O)C(O)=O
InChI Identifier
InChI=1S/C79H127N21O29S3/c1-14-33(3)53-72(120)90-47-32-132-39(9)57-77(125)91-46-31-131-38(8)56(75(123)84-36(6)62(110)93-53)96-73(121)54(34(4)15-2)94-69(117)48-20-18-24-99(48)51(105)27-82-63(111)43(28-101)88-64(112)42(86-67(46)115)25-80-23-17-16-19-41(78(126)127)85-76(124)58(97-74(122)55(37(7)103)92-50(104)26-81-71(119)59(98-68(47)116)60(108)79(128)129)40(10)130-30-45(89-70(118)49(100(11,12)13)21-22-52(106)107)66(114)83-35(5)61(109)87-44(29-102)65(113)95-57/h33-49,53-60,80,101-103,108H,14-32H2,1-13H3,(H20-,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,104,106,107,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/t33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-,56+,57+,58+,59-,60+/m0/s1
InChI KeyBXUPAXDHRCWPIU-CIDQOVMCSA-O
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Prochloron didemniNPAtlas
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 Properties
PropertyValueSource
logP-19ChemAxon
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)9.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count30ChemAxon
Hydrogen Donor Count26ChemAxon
Polar Surface Area748.96 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity474.37 m³·mol⁻¹ChemAxon
Polarizability194.55 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028415
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64808905
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801638
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Smith TE, Pond CD, Pierce E, Harmer ZP, Kwan J, Zachariah MM, Harper MK, Wyche TP, Matainaho TK, Bugni TS, Barrows LR, Ireland CM, Schmidt EW: Accessing chemical diversity from the uncultivated symbionts of small marine animals. Nat Chem Biol. 2018 Feb;14(2):179-185. doi: 10.1038/nchembio.2537. Epub 2018 Jan 1. [PubMed:29291350 ]