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Showing NP-Card for Almora (NP0337936)

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Record Information
Version2.0
Created at2024-09-11 13:07:12 UTC
Updated at2024-09-11 13:07:12 UTC
NP-MRD IDNP0337936
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlmora
Description Almora was first documented in 2023 (PMID: 38027865). Based on a literature review a significant number of articles have been published on Almora (PMID: 38773324) (PMID: 38757513) (PMID: 38743326) (PMID: 38407699) (PMID: 38305978) (PMID: 38268987).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337936 (Almora)


  Mrv2104 05262315392D          

 27 24  0  0  0  0            999 V2000
    1.6083   -1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -2.5989    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7645   -0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -3.7550    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.7645    1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.4531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6083    2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    3.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    2.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    2.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  3   3  -1  14   2  17  -1
M  END
Download

3D MOL for NP0337936 (Almora)

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3D SDF for NP0337936 (Almora)

  Mrv2104 05262315392D          

 27 24  0  0  0  0            999 V2000
    1.6083   -1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -2.5989    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7645   -0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -3.7550    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.7645    1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.4531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6083    2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    3.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    2.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    2.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  3   3  -1  14   2  17  -1
M  END
> <DATABASE_ID>
NP0337936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mg++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
CTUVIUYTHWPELF-UHFFFAOYNA-L

> <FORMULA>
C12H22MgO14

> <MOLECULAR_WEIGHT>
414.599

> <EXACT_MASS>
414.08599709

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
16.753483175598113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis(2,3,4,5,6-pentahydroxyhexanoate)

> <JCHEM_LOGP>
-3.4097443106666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.593710458724514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.388205574321856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) digluconate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337936 (Almora)
Download
PDB for NP0337936 (Almora)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       3.002  -2.541   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.773  -3.311   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.773  -4.851   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -5.160  -0.694   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.772  -0.076   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.539  -1.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.847  -2.541   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.000   1.309   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.155  -0.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.233  -1.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.617  -0.231   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.233  -2.541   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.847  -3.619   0.000  0.00  0.00           O+0
HETATM   14 Mg   UNK     0      -4.080  -7.009   0.000  0.00  0.00          Mg+2
HETATM   15  O   UNK     0       5.160   3.156   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.927   2.386   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.927   0.846   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -3.002   5.006   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.614   5.621   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.385   4.696   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.692   3.156   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.155   7.009   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.003   5.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.388   4.696   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.776   5.469   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.388   3.156   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.310   2.079   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    2   10   13                                                  
CONECT   13   12                                                            
CONECT   15   16                                                            
CONECT   16   15   17   26                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   20   22   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   16   24   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   48    0
END

Download
3D PDB for NP0337936 (Almora)
Download
SMILES for NP0337936 (Almora)
[Mg++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
Download
INCHI for NP0337936 (Almora)
InChI=1/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H22MgO14
Average Mass414.5990 Da
Monoisotopic Mass414.08600 Da
IUPAC Namemagnesium(2+) bis(2,3,4,5,6-pentahydroxyhexanoate)
Traditional Namemagnesium(2+) digluconate
CAS Registry NumberNot Available
SMILES
[Mg++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
InChI Identifier
InChI=1/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
InChI KeyCTUVIUYTHWPELF-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-3.4ChemAxon
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.28 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity49.11 m³·mol⁻¹ChemAxon
Polarizability16.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 LinkAlmora  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nataraj V, Gupta S, Singh KH, Choyal P, Nargund R, Shivakumar M, Agrawal N, Kumawat G, Rajesh V, Verma RK, Satpute GK, Srikanth B, Kolhe S: Envirotype-based delineation of environmental effects and genotype x environment interactions in Indian soybean (Glycine max, L.). Sci Rep. 2024 May 21;14(1):11629. doi: 10.1038/s41598-024-62613-y. [PubMed:38773324  ] 
  2. Netam A, Tewari A, Kumar R: Investigation of Peste des petits ruminants virus circulation in Uttarakhand, India: a step towards global eradication of PPR by 2030. Vet Ital. 2024 Mar 31;60(1). doi: 10.12834/VetIt.2988.21721.3. [PubMed:38757513  ] 
  3. Halba A, Arora P: Pine needle gasification-based electricity production: Understanding the effect of supply chain. Environ Sci Pollut Res Int. 2024 May 14. doi: 10.1007/s11356-024-33592-4. [PubMed:38743326  ] 
  4. Vohra DS: Exploring the role of quadcopter technology in enhancing healthcare access in remote Himalayan Regions: a case study of Almora, Uttarakhand. Ir J Med Sci. 2024 Aug;193(4):1691-1695. doi: 10.1007/s11845-024-03646-0. Epub  2024 Feb 26. [PubMed:38407699  ] 
  5. Gupta S, Shankar S, Kuniyal JC, Srivastava P, Lata R, Chaudhary S, Thakur I, Bawari A, Thakur S, Dutta M, Ghosh A, Naja M, Chatterjee A, Gadi R, Choudhary N, Rai A, Sharma SK: Identification of sources of coarse mode aerosol particles (PM(10)) using ATR-FTIR and SEM-EDX spectroscopy over the Himalayan Region of India. Environ Sci Pollut Res Int. 2024 Feb;31(10):15788-15808. doi:  10.1007/s11356-024-31973-3. Epub 2024 Feb 2. [PubMed:38305978  ] 
  6. Chandra AK, Pandey D, Sood S, Joshi DC, Tiwari A, Sharma D, Gururani K, Kumar A: Uncovering the genomic regions underlying grain iron and zinc content using genome-wide association mapping in finger millet. 3 Biotech. 2024 Feb;14(2):47. doi: 10.1007/s13205-023-03889-1. Epub 2024 Jan 22. [PubMed:38268987  ] 
  7. Sood S, Mondal T, Pal RS, Joshi DC, Kant L, Pattanayak A: Comparison of dehulling efficiency and grain nutritional parameters of two cultivated barnyard millet species (Echinochloa spp.). Heliyon. 2023 Oct 31;9(11):e21594. doi: 10.1016/j.heliyon.2023.e21594.  eCollection 2023 Nov. [PubMed:38027865  ] 
  8. Goparaju L, Pillutla RCP, Venkata SBK: Assessment of forest fire emissions in Uttarakhand State, India, using Open Geospatial data and Google Earth Engine. Environ Sci Pollut Res Int. 2023 Sep;30(45):100873-100891. doi:  10.1007/s11356-023-29311-0. Epub 2023 Aug 29. [PubMed:37642912  ] 
  9. Parija MP, Kumar S, V H A: Delineation of partial melts and crustal heterogeneities within the crust beneath Kumaon Himalaya, India from L(g) wave attenuation. Sci Rep. 2023 Jun 19;13(1):9922. doi: 10.1038/s41598-023-36269-z. [PubMed:37336996  ] 
  10. Bahukhandi A, Joshi K, Kewlani P, Tiwari DC, Jugran AK, Bhatt ID: Comparative assessment of morphological, physiological and phytochemical attributes of cultivated Valeriana jatamansi Jones in Uttarakhand, West Himalaya. Plant Physiol Biochem. 2023 Jul;200:107751. doi: 10.1016/j.plaphy.2023.107751.  Epub 2023 May 13. [PubMed:37230025  ]