paldimycin - Moligand™ , CAS No.94554-99-1

CAS: 94554-99-1 Cat. No.: P612608 PubChem CID: 135889914

GRADE & PURITY Moligand™

Synonyms

U-70138 | Antibiotic 273 A | Paldimycin | UNII-H849Q7B10B | GTPL10843 | Antibiotic produced by Streptomyces organism | U-70138F | Paldimycin [USAN:INN] | H849Q7B10B | Antibiotic 273 A1 | U-70,138

Storage

Room temperature

Specifications

Synonyms

U-70138 | Antibiotic 273 A | Paldimycin | UNII-H849Q7B10B | GTPL10843 | Antibiotic produced by Streptomyces organism | U-70138F | Paldimycin [USAN:INN] | H849Q7B10B | Antibiotic 273 A1 | U-70, 138

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CC[C@@H](C(=O)O[C@H](C1(O)C(OC)CC(OC1C)OC1C(OC(=O)C(C(SC[C@@H](C(=O)O)NC(=O)C)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)C(COC(=O)C)OC(C1O)[C@@]1(O)CC(=O)C(=N)C(=C1O)C(=O)O)C)C.COC1CC(OC2C(OC(=O)C(C(SC[C@@H](C(=O)O)NC(=O)C)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)C(COC(=O)C)OC(C2O)[C@@]2(O)CC(=O)C(=N)C(=C2O)C(=O)O)OC(C1(O)[C@@H](OC(=O)C(C)C)C)C
• IUPAC Name: (3S)-3-[5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid;(3S)-3-[5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
• InChIKey: VSHJMNNDPYEUOT-ILYCIZJESA-N
• INCHI: 1S/C44H64N4O23S3.C43H62N4O23S3/c1-10-16(2)40(61)68-19(5)44(64)18(4)67-28(11-27(44)65-9)70-34-32(53)36(43(63)12-25(52)30(45)29(35(43)54)39(59)60)69-26(13-66-22(8)51)33(34)71-41(62)31(17(3)73-14-23(37(55)56)46-20(6)49)48-42(72)74-15-24(38(57)58)47-21(7)50;1-15(2)39(60)67-18(5)43(63)17(4)66-27(10-26(43)64-9)69-33-31(52)35(42(62)11-24(51)29(44)28(34(42)53)38(58)59)68-25(12-65-21(8)50)32(33)70-40(61)30(16(3)72-13-22(36(54)55)45-19(6)48)47-41(71)73-14-23(37(56)57)46-20(7)49/h16-19,23-24,26-28,31-34,36,45,53-54,63-64H,10-15H2,1-9H3,(H,46,49)(H,47,50)(H,48,72)(H,55,56)(H,57,58)(H,59,60);15-18,22-23,25-27,30-33,35,44,52-53,62-63H,10-14H2,1-9H3,(H,45,48)(H,46,49)(H,47,71)(H,54,55)(H,56,57)(H,58,59)/t16-,17?,18?,19-,23-,24-,26?,27?,28?,31?,32?,33?,34?,36?,43+,44?;16?,17?,18-,22-,23-,25?,26?,27?,30?,31?,32?,33?,35?,42+,43?/m00/s1
• Isomeric SMILES: CC[C@H](C)C(=O)O[C@@H](C)C1(C(OC(CC1OC)OC2C(C(OC(C2OC(=O)C(C(C)SC[C@@H](C(=O)O)NC(=O)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)COC(=O)C)[C@]3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)C)O.CC1C(C(CC(O1)OC2C(C(OC(C2OC(=O)C(C(C)SC[C@@H](C(=O)O)NC(=O)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)COC(=O)C)[C@]3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)OC)([C@H](C)OC(=O)C(C)C)O
• PubChem CID: 135889914

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Hexacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Hexacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexacarboxylic acids and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids Alpha amino acid esters Cysteine and derivatives Gamma-keto acids and derivatives Fatty acid esters Cyclohexenones Oxanes Monosaccharides Beta-hydroxy ketones Vinylogous acids Tertiary alcohols Dithiocarbamic acid esters Acetamides Secondary alcohols Ketimines Carboxylic acid esters Sulfenyl compounds Oxacyclic compounds Dialkylthioethers Dialkyl ethers Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Hexacarboxylic acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid ester - Cysteine or derivatives - Alpha-amino acid or derivatives - Gamma-keto acid - Cyclohexenone - Fatty acid ester - Fatty acyl - Oxane - Monosaccharide - Keto acid - Beta-hydroxy ketone - Dithiocarbamic acid ester - Acetamide - Vinylogous acid - Tertiary alcohol - Cyclic ketone - Secondary alcohol - Ketone - Ketimine - Carboxylic acid ester - Carboxamide group - Oxacycle - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Thioether - Ether - Dialkyl ether - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y