Molecule

Tunicamycin B

AlkaPlorer ID: AK023138

Synonym: None

IUPAC Name: (E)-N-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enamide

Structure

SMILES: CC(O)=N[C@@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](N4C=CC(O)=NC4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2N=C(O)/C=C/CCCCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@H]1O

InChI: InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/b15-13+/t22-,23-,24+,27+,28-,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+/m1/s1

InChIKey: ZOCXUHJGZXXIGQ-SNVGCAQGSA-N

Reference

Structural elucidation of tunicamycin. II. The structure of tunicamycin.

PubChem CID: 145720587

LOTUS: LTS0248368

NPASS: NPC198333

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NPAtlas: NPA024689

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Callyspongia pseudoreticulata	Callyspongia	Callyspongiidae	Haplosclerida	Demospongiae	Porifera	Metazoa	Eukaryota
Sanguisorba tenuifolia	Sanguisorba	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Uvaria hamiltonii	Uvaria	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lobophora papenfussii	Lobophora	Dictyotaceae	Dictyotales	Phaeophyceae	None	None	Eukaryota

Properties Information

Molecule Weight: 844.9529999999996

TPSA？: 319.06

MolLogP？: 0.004700000000004

Number of H-Donors: 11

Number of H-Acceptors: 18

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi