NP-MRD: Showing NP-Card for [(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid (NP0304776)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 20:06:36 UTC

Updated at

2022-09-10 20:06:36 UTC

NP-MRD ID

NP0304776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid

Description

Inositol 1,3,4,5-Tetrakisphosphate belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol 1,3,4,5-Tetrakisphosphate is an extremely strong acidic compound (based on its pKa). Inositol 1,3,4,5-Tetrakisphosphate exists in both E. [(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid is found in Mus musculus. Coli (prokaryote) and yeast (eukaryote).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305062020482D          

 28 28  0  0  0  0            999 V2000
    1.4259    0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7160   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7131   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7132    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0014    0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0013    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.0603    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6473    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -1.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -2.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -2.0604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.4115    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -1.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  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  1  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7  8  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 13  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4 18  1  1  0  0  0
  2 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 24  1  6  0  0  0
M  END

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -2.0308    1.8707   -2.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    2.8158   -1.0981 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2081    4.1837   -1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    3.2698   -0.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    2.0280    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.1348    0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6684    1.4159    0.9976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5410    1.0521    2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    0.5566    0.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8771    0.7265    1.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    1.4824    0.5125 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5528    2.5136   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    2.2677    1.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    0.4032   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -0.8901    0.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3354   -1.4968   -0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -1.2215   -0.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2155   -2.5108    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -3.5990   -0.7487 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0459   -3.9196   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -3.0021   -2.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -5.0648   -0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -0.3033    0.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1396   -0.5251   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.9108    0.7045 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9644   -1.6202    1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    0.4749    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -1.9975   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    4.5592   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    4.0452   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992    1.0707   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    2.4632    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.0762    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    0.9617   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    2.5432    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.4893   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.3814    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -0.9841   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -1.2606   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -3.6733   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -4.8609   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -0.4259    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.4045    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496   -2.1823    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 11 14  1  0
 11 12  2  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 19 22  1  0
 19 20  2  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 27  1  0
 25 28  1  0
 25 26  2  0
 23  6  1  0
  6  5  1  0
  5  2  1  0
  2  3  1  0
  2  4  1  0
  2  1  2  0
  6  7  1  0
  8 33  1  0
  7 32  1  1
  9 34  1  6
 13 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  0
 17 39  1  6
 21 40  1  0
 22 41  1  0
 23 42  1  1
 27 43  1  0
 28 44  1  0
  6 31  1  6
  3 29  1  0
  4 30  1  0
M  END


  Mrv1652305062020482D          

 28 28  0  0  0  0            999 V2000
    1.4259    0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7160   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7131   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7132    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0014    0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0013    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.0603    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6473    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -1.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -2.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -2.0604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.4115    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -1.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  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  1  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7  8  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 13  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4 18  1  1  0  0  0
  2 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 24  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0304776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
CIPFCGZLFXVXBG-CNWJWELYSA-N

> <FORMULA>
C6H16O18P4

> <MOLECULAR_WEIGHT>
500.0755

> <EXACT_MASS>
499.928709756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18661166529744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-4.2762737773333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
0.7848026366757588

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3270363628112616

> <JCHEM_POLAR_SURFACE_AREA>
307.5

> <JCHEM_REFRACTIVITY>
79.2666

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       2.662   1.538   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.337   0.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.337  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.002  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.331  -0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.331   0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.003   1.542   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.002   3.077   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       1.332   3.846   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       0.562   5.176   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.666   3.077   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.101   5.176   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.665  -1.535   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       2.664  -3.075   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       4.201  -3.074   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.331  -3.846   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.431  -4.406   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.003  -3.077   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      -1.337  -3.846   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -0.568  -5.176   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.671  -3.077   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.106  -5.176   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.665   1.541   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  -1.539   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -4.001  -0.768   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -4.768  -2.099   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.002   0.772   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.537  -0.767   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    7   23                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7    1                                                  
CONECT    7    2    6    8                                                  
CONECT    8    9    7                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   14    5                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   19    4                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    2                                                            
CONECT   24   25    3                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Value	Source
D-Myo-inositol 1,3,4,5-tetrakisphosphate	ChEBI
D-Myo-inositol 1,3,4,5-tetrakisphosphoric acid	Generator
Inositol 1,3,4,5-tetrakisphosphoric acid	Generator
Inositol 1,3,4,5-tetrakisphosphate	ChEBI
1D-myo-Inositol 1,3,4,5-tetrakisphosphoric acid	Generator
1,3,4,5-Tetrakis(dihydrogen phosphate) myo-inositol	HMDB
1D-myo-Inositol 1,3,4,5-tetrakis(dihydrogen phosphate)	HMDB
1D-myo-Inositol 1,3,4,5-tetrakisphosphate	HMDB
D-myo-Inositol 1,3,4,5-tetrakis(phosphate)	HMDB
IP4	HMDB
Inositol 1,3,4,5-tetrakis(phosphate)	HMDB
Inositol 1,3,4,5-tetraphosphate	HMDB
Inositol-(1,3,4,5)-tetrakisphosphate	HMDB
Inositol-1,3,4,5-tetrakisphosphate	HMDB
Inositol-1,3,4,5-tetraphosphate	HMDB
Ins(1,3,4,5)P(4)	HMDB
Ins(1,3,4,5)P4	HMDB
Ins-1,3,4,5-P4	HMDB
myo-Inositol 1,3,4,5-tetrakis(phosphate)	HMDB
myo-Inositol 1,3,4,5-tetraphosphate	HMDB
myo-Inositol, 1,3,4,5-tetrakis(dihydrogen phosphate)	HMDB
myo-Inositol-1,3,4,5-tetrakisphosphate	HMDB

Chemical Formula

C₆H₁₆O₁₈P₄

Average Mass

500.0755 Da

Monoisotopic Mass

499.92871 Da

IUPAC Name

{[(1S,2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[(1S,2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O

InChI Identifier

InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1

InChI Key

CIPFCGZLFXVXBG-CNWJWELYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mus musculus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Monoalkyl phosphate
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

myo-inositol tetrakisphosphate (CHEBI:16783 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.45	ALOGPS
logP	-4.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.33	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	307.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	79.27 m³·mol⁻¹	ChemAxon
Polarizability	34.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0001059

DrugBank ID

DB01863

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022398

KNApSAcK ID

Not Available

Chemspider ID

17216047

KEGG Compound ID

C01272

BioCyc ID

CPD-506

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107758

PDB ID

Not Available

ChEBI ID

16783

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid (NP0304776)

MOL for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)

3D MOL for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)

3D SDF for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)

3D-SDF for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)

PDB for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)

3D PDB for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)

SMILES for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)

INCHI for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)

Structure for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)

3D Structure for NP0304776 ([(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid)