Np mrd loader

Record Information
Version2.0
Created at2025-06-28 15:28:28 UTC
Updated at2025-08-01 01:01:55 UTC
NP-MRD IDNP0351207
Natural Product DOIhttps://doi.org/10.57994/4197
Secondary Accession NumbersNone
Natural Product Identification
Common Nameantarmycin D
Description Based on a literature review very few articles have been published on antarmycin D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC53H86O20
Average Mass1043.2510 Da
Monoisotopic Mass1042.57125 Da
IUPAC Name(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5R,6R)-2-hydroxy-5,6-dimethyl-4-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]pentan-2-yl]-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5R,6R)-2-methoxy-5,6-dimethyl-4-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]pentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
Traditional Name(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5R,6R)-2-hydroxy-5,6-dimethyl-4-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]pentan-2-yl]-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5R,6R)-2-methoxy-5,6-dimethyl-4-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]pentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CAS Registry NumberNot Available
SMILES
CO[C@@]1(C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)[C@@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)[C@@H](C)O1
InChI Identifier
InChI=1S/C53H86O20/c1-24-18-14-16-21-39(55)71-49(29(6)41(57)31(8)53(65-13)23-37(27(4)33(10)73-53)69-51-47(63)45(61)43(59)35(12)67-51)25(2)19-15-17-20-38(54)70-48(24)28(5)40(56)30(7)52(64)22-36(26(3)32(9)72-52)68-50-46(62)44(60)42(58)34(11)66-50/h14-21,24-37,40-51,56-64H,22-23H2,1-13H3/b18-14+,19-15+,20-17+,21-16+/t24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,40+,41+,42-,43-,44+,45+,46+,47+,48-,49-,50-,51-,52+,53+/m0/s1
InChI KeyUPHNPLKTVACFBX-XLALOMKDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)zzb1881396@163.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-28View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)zzb1881396@163.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-28View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)zzb1881396@163.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-28View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)zzb1881396@163.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-28View Spectrum
DEPT NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)zzb1881396@163.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-28View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)zzb1881396@163.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-28View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)zzb1881396@163.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-28View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)1015574400@qq.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-27View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)1015574400@qq.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-27View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)1015574400@qq.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)1015574400@qq.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-27View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)1015574400@qq.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-27View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)1015574400@qq.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-27View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)1015574400@qq.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-27View Spectrum
1D NMR13C NMR Spectrum (1D, 175.0 MHz, CD3OD, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 175.0, CD3OD, simulated)ZZB1881396@163.comSouth China Sea Institute of Oceanology, Chinese Academy of Scienceszhouzhenbin2025-06-28View Spectrum
Species
Species of Origin
Species NameSourceReference
Pseudonocardia antarctica
      Not Available
Pseudonocardia antarctica SCSIO 07407
      Not Available
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
logP4.35ChemAxon
pKa (Strongest Acidic)11.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area299.28 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity264.71 m³·mol⁻¹ChemAxon
Polarizability110.28 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References