Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Aspartocin [USAN:INN]
RN: 4117-65-1
UNII: 2P8NSB75RS
InChIKey: VIFAMMRBZBWEID-BQGUCLBMSA-N

Classification Codes

  • Antibacterial
  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C42-H64-N12-O12-S2

Molecular Weight

  • 993.1716
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Aspartocin [USAN:INN]

Synonyms

  • 4-Asparagine oxytocin
  • A 8999
  • Aspartocin
  • Aspartocina
  • Aspartocina [INN-Spanish]
  • Aspartocine
  • Aspartocine [INN-French]
  • Aspartocinum
  • Aspartocinum [INN-Latin]
  • UNII-2P8NSB75RS

Systematic Name

  • Oxytocin, 4-L-asparagine-

Registry Numbers

CAS Registry Number

  • 4117-65-1

FDA UNII

  • 2P8NSB75RS

Other Registry Number

  • 1402-89-7

System Generated Number

  • 0004117651

Structure Descriptors

InChI

1S/C42H64N12O12S2/c1-5-21(4)34-41(65)51-28(16-32(45)57)37(61)49-27(15-31(44)56)38(62)52-29(19-68-67-18-24(43)35(59)48-26(39(63)53-34)14-22-8-10-23(55)11-9-22)42(66)54-12-6-7-30(54)40(64)50-25(13-20(2)3)36(60)47-17-33(46)58/h8-11,20-21,24-30,34,55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t21-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1

InChIKey

VIFAMMRBZBWEID-BQGUCLBMSA-N

Smiles

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 110mg/kg (110mg/kg)   "Index of Antibiotics from Actinomycetes," Umezawa, H. et al., eds., Tokyo, Univ. of Tokyo Press, 1967Vol. -, Pg. 154, 1967.
mouse LD50 intravenous 120mg/kg (120mg/kg)   "Index of Antibiotics from Actinomycetes," Umezawa, H. et al., eds., Tokyo, Univ. of Tokyo Press, 1967Vol. -, Pg. 154, 1967.