Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:23:38 UTC
Updated at2024-09-11 23:23:39 UTC
NP-MRD IDNP0339755
Secondary Accession NumbersNone
Natural Product Identification
Common Nameprecorrin-2
DescriptionPrecorrin-2 belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. precorrin-2 was first documented in 2017 (PMID: 28959863). Based on a literature review a small amount of articles have been published on precorrin-2 (PMID: 32054833) (PMID: 31605669) (PMID: 34061014) (PMID: 33240246).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC42H39N4O16
Average Mass855.7900 Da
Monoisotopic Mass855.23995 Da
IUPAC Name5,9,15,20-tetrakis(2-carboxylatoethyl)-4,10,14,19-tetrakis(carboxylatomethyl)-14,19-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,8,10,12,16(22),17-octaen-21-ylium
Traditional Name5,9,15,20-tetrakis(2-carboxylatoethyl)-4,10,14,19-tetrakis(carboxylatomethyl)-14,19-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,8,10,12,16(22),17-octaen-21-ylium
CAS Registry NumberNot Available
SMILES
CC1(CC([O-])=O)C(CCC([O-])=O)C2=CC3=C(CC([O-])=O)C(CCC([O-])=O)=C(CC4=C(CCC([O-])=O)C(CC([O-])=O)=C(N4)C=C4N=C(C=C1[N+]2)C(CCC([O-])=O)C4(C)CC([O-])=O)N3
InChI Identifier
InChI=1/C42H47N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/q+1/p-8
InChI KeyIINDTRQEKALDBW-UHFFFAOYNA-F
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassNot Available
Direct ParentTetrapyrroles and derivatives
Alternative Parents
Substituents
  • Tetrapyrrole skeleton
  • Substituted pyrrole
  • Pyrrole
  • Pyrrolidine
  • Pyrroline
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Ketimine
  • Azacycle
  • Carbene-type 1,3-dipolar compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Organic salt
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP-0.23ChemAxon
pKa (Strongest Acidic)3.16ChemAxon
Physiological Charge-7ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area374.21 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity303.33 m³·mol⁻¹ChemAxon
Polarizability85.49 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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. Pennington JM, Kemp M, McGarry L, Chen Y, Stroupe ME: Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun. 2020 Feb 13;11(1):864. doi: 10.1038/s41467-020-14722-1. [PubMed:32054833 ]
  2. Videira MAM, Lobo SAL, Sousa FL, Saraiva LM: Identification of the sirohaem biosynthesis pathway in Staphylococcus aureus. FEBS J. 2020 Apr;287(8):1537-1553. doi: 10.1111/febs.15091. Epub 2019 Oct 27. [PubMed:31605669 ]
  3. Kang J, Fang H, Dong H, Song W, Zhang D: [Purification and characterization of S-adenosyl-L-methionine:uroporphyrinogen methyltransferase from Rhodobacter capsulatus SB1003]. Sheng Wu Gong Cheng Xue Bao. 2017 Jan 25;33(1):55-67. doi: 10.13345/j.cjb.160255. [PubMed:28959863 ]
  4. Li KT, Yang Y, Cheng X: Revealing the Promoting Effect of Betaine on Vitamin B(12) Biosynthetic Pathway of Pseudomonas denitrificans by Using a Proteomics Analysis. Curr Pharm Biotechnol. 2022;23(3):466-475. doi: 10.2174/1389201022666210531120935. [PubMed:34061014 ]
  5. Barbance A, Della-Negra O, Chaussonnerie S, Delmas V, Muselet D, Ugarte E, Saaidi PL, Weissenbach J, Fischer C, Le Paslier D, Fonknechten N: Genetic Analysis of Citrobacter sp.86 Reveals Involvement of Corrinoids in Chlordecone and Lindane Biotransformations. Front Microbiol. 2020 Nov 9;11:590061. doi: 10.3389/fmicb.2020.590061. eCollection 2020. [PubMed:33240246 ]