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Showing NP-Card for Tolypocladamide H (NP0331421)

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Record Information
Version1.0
Created at2022-12-24 08:00:28 UTC
Updated at2024-05-13 21:32:50 UTC
NP-MRD IDNP0331421
Secondary Accession NumbersNone
Natural Product Identification
Common NameTolypocladamide H
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331421 (Tolypocladamide H)

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3D MOL for NP0331421 (Tolypocladamide H)
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3D SDF for NP0331421 (Tolypocladamide H)
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3D-SDF for NP0331421 (Tolypocladamide H)
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PDB for NP0331421 (Tolypocladamide H)
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3D PDB for NP0331421 (Tolypocladamide H)
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SMILES for NP0331421 (Tolypocladamide H)
[H][C@](NC(=O)[C@]1([H])CCCN1C(=O)C(C)(C)NC(=O)CCCCCCCCC)([C@H](O)[C@H](C)C\C=C\C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)CC(C)C
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INCHI for NP0331421 (Tolypocladamide H)
InChI=1S/C66H116N14O16/c1-16-18-20-21-22-23-24-28-49(85)76-66(14,15)62(96)80-35-25-27-45(80)56(90)75-51(52(86)40(7)26-19-17-2)58(92)78-63(8,9)59(93)72-42(29-32-46(67)82)53(87)71-44(31-34-48(69)84)55(89)77-65(12,13)61(95)79-64(10,11)60(94)73-43(30-33-47(68)83)54(88)74-50(39(5)6)57(91)70-41(37-81)36-38(3)4/h17,19,38-45,50-52,81,86H,16,18,20-37H2,1-15H3,(H2,67,82)(H2,68,83)(H2,69,84)(H,70,91)(H,71,87)(H,72,93)(H,73,94)(H,74,88)(H,75,90)(H,76,85)(H,77,89)(H,78,92)(H,79,95)/b19-17+/t40-,41+,42+,43+,44+,45+,50+,51+,52-/m1/s1
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SynonymsNot Available
Chemical FormulaC66H116N14O16
Average Mass1361.7360 Da
Monoisotopic Mass1360.86937 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@](NC(=O)[C@]1([H])CCCN1C(=O)C(C)(C)NC(=O)CCCCCCCCC)([C@H](O)[C@H](C)C\C=C\C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)CC(C)C
InChI Identifier
InChI=1S/C66H116N14O16/c1-16-18-20-21-22-23-24-28-49(85)76-66(14,15)62(96)80-35-25-27-45(80)56(90)75-51(52(86)40(7)26-19-17-2)58(92)78-63(8,9)59(93)72-42(29-32-46(67)82)53(87)71-44(31-34-48(69)84)55(89)77-65(12,13)61(95)79-64(10,11)60(94)73-43(30-33-47(68)83)54(88)74-50(39(5)6)57(91)70-41(37-81)36-38(3)4/h17,19,38-45,50-52,81,86H,16,18,20-37H2,1-15H3,(H2,67,82)(H2,68,83)(H2,69,84)(H,70,91)(H,71,87)(H,72,93)(H,73,94)(H,74,88)(H,75,90)(H,76,85)(H,77,89)(H,78,92)(H,79,95)/b19-17+/t40-,41+,42+,43+,44+,45+,50+,51+,52-/m1/s1
InChI KeySIIRGYXKTQZYMV-DGPRMSGASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)tehanr@oregonstate.eduNot AvailableNot Available2024-05-13View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)tehanr@oregonstate.eduNot AvailableNot Available2024-05-13View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)tehanr@oregonstate.eduNot AvailableNot Available2024-05-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)tehanr@oregonstate.eduNot AvailableNot Available2024-05-13View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)tehanr@oregonstate.eduNot AvailableNot Available2024-05-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)tehanr@oregonstate.eduNot AvailableNot Available2024-05-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)tehanr@oregonstate.eduNot AvailableNot Available2024-05-13View Spectrum
HETLOC NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)tehanr@oregonstate.eduNot AvailableNot Available2024-05-13View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
inflatum NRRL 8044 SimA
      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
External LinksNot Available
References
General References
  1. Tehan RM, Blount RR, Goold RL, Mattos DR, Spatafora NR, Tabima JF, Gazis R, Wang C, Ishmael JE, Spatafora JW, McPhail KL: Tolypocladamide H and the Proposed Tolypocladamide NRPS in Tolypocladium Species. J Nat Prod. 2022 May 27;85(5):1363-1373. doi: 10.1021/acs.jnatprod.2c00153. Epub  2022 May 2. [PubMed:35500108  ]