NP-MRD: Showing NP-Card for Shagamide E (NP0331363)

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Record Information

Version

2.0

Created at

2022-12-23 00:50:51 UTC

Updated at

2026-02-23 12:17:25 UTC

NP-MRD ID

NP0331363

Natural Product DOI

https://doi.org/10.57994/0294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Shagamide E

Description

Shagamide E was first documented in 2022 (PMID: 36178104).

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₉₀N₁₀O₁₀

Average Mass

979.3190 Da

Monoisotopic Mass

978.68414 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(C)=O)C(=O)NC

InChI Identifier

InChI=1S/C49H90N10O10/c1-25-30(10)40(41(61)50-16)59(24)45(65)34(14)54(19)47(67)37(27(4)5)58(23)49(69)39(29(8)9)56(21)44(64)33(13)53(18)46(66)36(26(2)3)57(22)48(68)38(28(6)7)55(20)43(63)32(12)52(17)42(62)31(11)51-35(15)60/h26-34,36-40H,25H2,1-24H3,(H,50,61)(H,51,60)/t30-,31-,32-,33-,34-,36-,37-,38-,39-,40-/m0/s1

InChI Key

VOLPRKJLECRDPG-KCYVVNNLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-23	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Inflatella coelosphaeroides		Not Available

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

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for Shagamide E (NP0331363)

MOL for NP0331363 (Shagamide E)

3D MOL for NP0331363 (Shagamide E)

3D SDF for NP0331363 (Shagamide E)

3D-SDF for NP0331363 (Shagamide E)

PDB for NP0331363 (Shagamide E)

3D PDB for NP0331363 (Shagamide E)

SMILES for NP0331363 (Shagamide E)

INCHI for NP0331363 (Shagamide E)

Structure for NP0331363 (Shagamide E)

3D Structure for NP0331363 (Shagamide E)