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Record Information
Version2.0
Created at2020-12-09 00:53:04 UTC
Updated at2024-09-12 20:22:54 UTC
NP-MRD IDNP0003708
Secondary Accession NumbersNone
Natural Product Identification
Common NameMacrolactin I
Provided ByNPAtlasNPAtlas Logo
DescriptionMacrolactin I belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Macrolactin I is found in Bacillus sp. PP19-H3. Macrolactin I was first documented in 2007 (PMID: 17844999). Based on a literature review very few articles have been published on Macrolactin I.
Structure
Data?1624573883
SynonymsNot Available
Chemical FormulaC24H34O5
Average Mass402.5310 Da
Monoisotopic Mass402.24062 Da
IUPAC Name(3Z,5E,8S,9E,11E,14S,16R,17E,19E,24S)-8,14,16-trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
Traditional Name(3Z,5E,8S,9E,11E,14S,16R,17E,19E,24S)-8,14,16-trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CAS Registry NumberNot Available
SMILES
[H]O[C@]1([H])\C([H])=C(/[H])\C(\[H])=C([H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])\C([H])=C(/[H])\C(\[H])=C([H])\C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/C1([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5+,14-9+,16-8+,18-12-/t20-,21+,22-,23-/s2
InChI KeyXXDIJWSZFWZBRM-CMQZVCBLNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bacillus sp. PP19-H3NPAtlas
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Fatty alcohol ester
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.51ChemAxon
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity123.48 m³·mol⁻¹ChemAxon
Polarizability46.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA003342
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Schneider K, Chen XH, Vater J, Franke P, Nicholson G, Borriss R, Sussmuth RD: Macrolactin is the polyketide biosynthesis product of the pks2 cluster of Bacillus amyloliquefaciens FZB42. J Nat Prod. 2007 Sep;70(9):1417-23. doi: 10.1021/np070070k. Epub 2007 Sep 11. [PubMed:17844999 ]