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Record Information
Created at2022-09-05 23:02:58 UTC
Updated at2022-09-05 23:02:58 UTC
NP-MRD IDNP0221464
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid
Description(2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on (2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687).
Chemical FormulaC34H55N7O13
Average Mass769.8500 Da
Monoisotopic Mass769.38578 Da
IUPAC Name(2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid
Traditional Name(2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid
CAS Registry NumberNot Available
InChI Identifier
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • N-hydroxyguanidine
  • Fatty acyl
  • Vinylogous acid
  • Secondary alcohol
  • Guanidine
  • Hydroxamic acid
  • Carboxylic acid ester
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)10.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area324.94 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity203.23 m³·mol⁻¹ChemAxon
Polarizability78.83 ųChemAxon
Number of Rings1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162843050
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
General References
  1. Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
  2. Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
  3. Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
  4. DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
  5. Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
  6. LOTUS database [Link]