N-acetyl-streptothricin D acid
PubChem CID
139587796
Structure
Molecular Formula
Synonyms
- N-acetyl-streptothricin D acid
- (4S,5S)-2-[[3-[[3-acetamido-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid
- (4S,5S)-2-((3-((3-acetamido-6-((3-amino-6-(3,6-diaminohexanoylamino)hexanoyl)amino)hexanoyl)amino)-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)amino)-5-((1R)-2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid
- (4S,5S)-4-((1R)-2-Amino-1-hydroxyethyl)-2-((3-((6-((3-amino-6-((3,6-diamino-1-hydroxyhexylidene)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-((1-hydroxyethylidene)amino)hexylidene)amino)-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl)amino)-4,5-dihydro-1H-imidazole-5-carboxylate
- (4S,5S)-4-[(1R)-2-Amino-1-hydroxyethyl]-2-[(3-{[6-({3-amino-6-[(3,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyhexylidene}amino)-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene]amino}-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl)amino]-4,5-dihydro-1H-imidazole-5-carboxylate
Molecular Weight
818.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-11-04
- Modify:2024-12-07
Description
N-acetyl-streptothricin D acid is a N-glycosyl compound.
N-acetyl-streptothricin D acid has been reported in Streptomyces qinlingensis with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
(4S,5S)-2-[[3-[[3-acetamido-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C33H62N12O12/c1-16(47)41-19(7-4-10-40-23(50)12-18(37)6-3-9-39-22(49)11-17(36)5-2-8-34)13-24(51)42-27-28(52)29(57-32(38)55)21(15-46)56-30(27)45-33-43-25(20(48)14-35)26(44-33)31(53)54/h17-21,25-30,46,48,52H,2-15,34-37H2,1H3,(H2,38,55)(H,39,49)(H,40,50)(H,41,47)(H,42,51)(H,53,54)(H2,43,44,45)/t17?,18?,19?,20-,21?,25-,26+,27?,28?,29?,30?/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
JAVLRUXTMWRPQN-DZQBZNCESA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(=O)NC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)CC(=O)NC1C(C(C(OC1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)CO)OC(=O)N)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C33H62N12O12
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- N-acetyl-streptothricin D acid
- (4S,5S)-2-[[3-[[3-acetamido-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid
- (4S,5S)-2-((3-((3-acetamido-6-((3-amino-6-(3,6-diaminohexanoylamino)hexanoyl)amino)hexanoyl)amino)-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)amino)-5-((1R)-2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid
- (4S,5S)-4-((1R)-2-Amino-1-hydroxyethyl)-2-((3-((6-((3-amino-6-((3,6-diamino-1-hydroxyhexylidene)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-((1-hydroxyethylidene)amino)hexylidene)amino)-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl)amino)-4,5-dihydro-1H-imidazole-5-carboxylate
- (4S,5S)-4-[(1R)-2-Amino-1-hydroxyethyl]-2-[(3-{[6-({3-amino-6-[(3,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyhexylidene}amino)-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene]amino}-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl)amino]-4,5-dihydro-1H-imidazole-5-carboxylate
- CHEBI:224740
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
818.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-10.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
27
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
818.46101546 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
818.46101546 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
416Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
57
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1360
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
8
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBIN-acetyl-streptothricin D acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:224740
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/N-acetyl-streptothricin D acidhttps://www.wikidata.org/wiki/Q77574284LOTUS Treehttps://lotus.naturalproducts.net/
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsN-acetyl-streptothricin D acidhttps://www.npatlas.org/explore/compounds/NPA016899The Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics WorkbenchN-acetyl-streptothricin D acidhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=102368
- WikidataN-acetyl-streptothricin D acidhttps://www.wikidata.org/wiki/Q77574284
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS