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MedKoo Cat#: 571198 | Name: Aspartocin

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Aspartocin is a lipocyclopeptide antibiotic.

Chemical Structure

Aspartocin
Aspartocin
CAS#4117-65-1

Theoretical Analysis

MedKoo Cat#: 571198

Name: Aspartocin

CAS#: 4117-65-1

Chemical Formula: C42H64N12O12S2

Exact Mass: 992.4208

Molecular Weight: 993.17

Elemental Analysis: C, 50.79; H, 6.50; N, 16.92; O, 19.33; S, 6.46

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
No Data
Synonym
Aspartocin; A 8999; A-8999; A8999
IUPAC/Chemical Name
2,2'-((4R,7S,10S,13S,16S,19R)-19-amino-4-((S)-2-(((S)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidine-1-carbonyl)-13-((S)-sec-butyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-7,10-diyl)diacetamide
InChi Key
VIFAMMRBZBWEID-BQGUCLBMSA-N
InChi Code
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
SMILES Code
O=C1N[C@@H](CC2=CC=C(O)C=C2)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(N[C@H](C(N3[C@H](C(N[C@@H](CC(C)C)C(NCC(N)=O)=O)=O)CCC3)=O)CSSC[C@@H]1N)=O)=O)=O)=O
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>2 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 993.17 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: REDIN GS, McCOY ME. Aspartocin. IV. Activity against experimental infections in mice. Antibiot Annu. 1959-1960;7:213-9. PubMed PMID: 14436824. 2: SHAY AJ, ADAM J, MARTIN JH, HAUSMANN WK, SHU P, BOHONOS N. Aspartocin. I. Production, isolation, and characteristics. Antibiot Annu. 1959-1960;7:194-8. PubMed PMID: 14445666. 3: DARKEN MA, JENSEN AL, SHU P. Aspartocin. II. Fermentation studies. Antibiot Annu. 1959-1960;7:199-204. PubMed PMID: 13814120. 4: Hausmann WK, Borders DB, Lancaster JE. Alpha, beta-diaminobutyric acid obtained from aspartocin. J Antibiot (Tokyo). 1969 May;22(5):207-10. PubMed PMID: 5811392. 5: KIRSCH EJ, DORNBUSH AC, BACKUS EJ. Aspartocin. III. In vitro antimicrobial properties. Antibiot Annu. 1959-1960;7:205-12. PubMed PMID: 14409375. 6: Siegel MM, Kong F, Carter GT. Aspartocin cyclic lipopeptide antibiotics: mass spectral structural confirmations and the diagnostic role played by the alpha,beta-diaminobutyric acid residue. J Mass Spectrom. 2010 Jul;45(7):820-3. doi: 10.1002/jms.1755. PubMed PMID: 20623487. 7: Yang HJ, Huang XZ, Zhang ZL, Wang CX, Zhou J, Huang K, Zhou JM, Zheng W. Two novel amphomycin analogues from Streptomyces canus strain FIM-0916. Nat Prod Res. 2014;28(12):861-7. doi: 10.1080/14786419.2014.886210. Epub 2014 Feb 25. PubMed PMID: 24568288. 8: Siegel MM, Kong F, Feng X, Carter GT. Structure characterization of lipocyclopeptide antibiotics, aspartocins A, B & C, by ESI-MSMS and ESI-nozzle-skimmer-MSMS. J Mass Spectrom. 2009 Dec;44(12):1684-97. doi: 10.1002/jms.1677. PubMed PMID: 19839028. 9: HAUSMANN WK, STRUCK AH, MARTIN JH, BARRITT RH, BOHONOS N. STRUCTURE DETERMINATION OF FATTY ACIDS FROM THE ANTIBIOTIC ASPARTOCIN. Antimicrob Agents Chemother (Bethesda). 1963;161:352-9. PubMed PMID: 14274924. 10: Acher R, Chauvet J, Chauvet MT. [Identification of 2 new neurohypophyseal hormones, valitocin (val 8 -oxytocin) and aspartocin (asn 4 -oxytocin) in a selachian fish, the spiny dog-fish (Squalus acanthias)]. C R Acad Sci Hebd Seances Acad Sci D. 1972 Jan 10;274(2):313-6. French. PubMed PMID: 4622083. 11: ABBEY A, HEWEL DB. MICROBIOLOGICAL ASSAY OF ASPARTOCIN IN PHARMACEUTICAL PREPARATIONS CONTAINING CHLORTETRACYCLINE. J Pharm Sci. 1964 Sep;53:1112-4. PubMed PMID: 14234908.