MiMeDB: Showing metabocard for 1D-Myo-inositol 1,3,4,6-tetrakisphosphate (MMDBc0047779)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:42:16 UTC

Update Date

2022-09-01 01:48:21 UTC

Metabolite ID

MMDBc0047779

Metabolite Identification

Common Name

1D-Myo-inositol 1,3,4,6-tetrakisphosphate

Description

D-myo-Inositol 1,3,4,6-tetrakisphosphate, also known as ins-1,3,4,6-P4, 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. A myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. D-myo-Inositol 1,3,4,6-tetrakisphosphate is an extremely strong acidic compound (based on its pKa). D-myo-Inositol 1,3,4,6-tetrakisphosphate exists in all eukaryotes, ranging from yeast to humans.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652307092016372D          

 28 28  0  0  0  0            999 V2000
   -1.4287   -0.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.4273    1.6508    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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
  7  8  1  0  0  0  0
  4  1  1  6  0  0  0
  7  2  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8  9  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6 14  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 19  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  1  0  0  0
M  END

HMDB0001187
     RDKit          3D
D-myo-Inositol 1,3,4,6-tetrakisphosphate
 44 44  0  0  0  0  0  0  0  0999 V2000
    2.0292   -3.1993   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -3.0184   -0.8395 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4972   -4.5163   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -2.0808   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -2.2101   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -0.8907   -0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1481    0.0605    0.5656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4383    1.3470    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.9010    0.7171 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0369    0.9389    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    2.2059    2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    3.3603   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    0.1123    1.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    0.7793    2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    0.6998    0.5396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7379    1.7880   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    3.1690    0.0149 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8496    2.9266    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    3.7294   -1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    4.3669    0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -0.3943   -0.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9515   -1.5037    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -1.9814   -0.1208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0241   -1.4608   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -3.6815   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943   -1.5455    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.7150   -1.3078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1694    0.2187   -2.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -4.9652   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   -1.7152   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.7359   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.3531    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.5957    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    3.9162    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.9588    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    0.0976    3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    0.9852    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955    4.3394   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    5.2056    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.0170   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -4.0012   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.1623    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.6885   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    0.0175   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 27  6  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  6
  7 32  1  1
 11 33  1  0
 12 34  1  0
 13 35  1  1
 14 36  1  0
 15 37  1  1
 19 38  1  0
 20 39  1  0
 21 40  1  6
 25 41  1  0
 26 42  1  0
 27 43  1  6
 28 44  1  0
M  END


  Mrv1652307092016372D          

 28 28  0  0  0  0            999 V2000
   -1.4287   -0.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.4273    1.6508    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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
  7  8  1  0  0  0  0
  4  1  1  6  0  0  0
  7  2  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8  9  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6 14  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 19  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  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047779

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](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)5(23-27(15,16)17)2(8)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+

> <INCHI_KEY>
ZAWIXNGTTZTBKV-JMVOWJSSSA-N

> <FORMULA>
C6H16O18P4

> <MOLECULAR_WEIGHT>
500.0755

> <EXACT_MASS>
499.928709756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.682517392521454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-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>
0.7888942306067932

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3517604435120556

> <JCHEM_POLAR_SURFACE_AREA>
307.49999999999994

> <JCHEM_REFRACTIVITY>
79.26659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001187
     RDKit          3D
D-myo-Inositol 1,3,4,6-tetrakisphosphate
 44 44  0  0  0  0  0  0  0  0999 V2000
    2.0292   -3.1993   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -3.0184   -0.8395 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4972   -4.5163   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -2.0808   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -2.2101   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -0.8907   -0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1481    0.0605    0.5656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4383    1.3470    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.9010    0.7171 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0369    0.9389    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    2.2059    2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    3.3603   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    0.1123    1.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    0.7793    2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    0.6998    0.5396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7379    1.7880   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    3.1690    0.0149 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8496    2.9266    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    3.7294   -1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    4.3669    0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -0.3943   -0.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9515   -1.5037    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -1.9814   -0.1208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0241   -1.4608   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -3.6815   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943   -1.5455    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.7150   -1.3078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1694    0.2187   -2.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -4.9652   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   -1.7152   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.7359   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.3531    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.5957    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    3.9162    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.9588    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    0.0976    3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    0.9852    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955    4.3394   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    5.2056    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.0170   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -4.0012   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.1623    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.6885   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    0.0175   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 27  6  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  6
  7 32  1  1
 11 33  1  0
 12 34  1  0
 13 35  1  1
 14 36  1  0
 15 37  1  1
 19 38  1  0
 20 39  1  0
 21 40  1  6
 25 41  1  0
 26 42  1  0
 27 43  1  6
 28 44  1  0
M  END

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  O   UNK     0      -2.667  -1.538   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       2.662   1.538   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.337   0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.337  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.002  -1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.331  -0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.331   0.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.003   1.542   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.002   3.077   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       1.332   3.846   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       0.562   5.176   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.666   3.077   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.101   5.176   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.665  -1.535   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0       2.664  -3.075   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0       4.201  -3.074   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.331  -3.846   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.431  -4.406   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.003  -3.077   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -1.337  -3.846   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -0.568  -5.176   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.671  -3.077   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.106  -5.176   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.665   1.541   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -2.664   3.081   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -4.201   3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.331   3.852   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.431   4.412   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    4    8   24                                                  
CONECT    4    3    5    1                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8    2                                                  
CONECT    8    3    7    9                                                  
CONECT    9   10    8                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   15    6                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   20    5                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
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

COMPND    HMDB0001187
HETATM    1  O1  UNL     1       2.029  -3.199  -2.314  1.00  0.00           O  
HETATM    2  P1  UNL     1       2.334  -3.018  -0.839  1.00  0.00           P  
HETATM    3  O2  UNL     1       2.497  -4.516  -0.055  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.720  -2.081  -0.633  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.039  -2.210  -0.131  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.929  -0.891  -0.560  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.148   0.060   0.566  1.00  0.00           C  
HETATM    8  O5  UNL     1       1.438   1.347   0.132  1.00  0.00           O  
HETATM    9  P2  UNL     1       2.920   1.901   0.717  1.00  0.00           P  
HETATM   10  O6  UNL     1       4.037   0.939   0.375  1.00  0.00           O  
HETATM   11  O7  UNL     1       2.836   2.206   2.367  1.00  0.00           O  
HETATM   12  O8  UNL     1       3.260   3.360  -0.072  1.00  0.00           O  
HETATM   13  C3  UNL     1      -0.102   0.112   1.409  1.00  0.00           C  
HETATM   14  O9  UNL     1       0.066   0.779   2.593  1.00  0.00           O  
HETATM   15  C4  UNL     1      -1.199   0.700   0.540  1.00  0.00           C  
HETATM   16  O10 UNL     1      -0.738   1.788  -0.182  1.00  0.00           O  
HETATM   17  P3  UNL     1      -1.653   3.169   0.015  1.00  0.00           P  
HETATM   18  O11 UNL     1      -2.850   2.927   0.883  1.00  0.00           O  
HETATM   19  O12 UNL     1      -2.184   3.729  -1.510  1.00  0.00           O  
HETATM   20  O13 UNL     1      -0.631   4.367   0.683  1.00  0.00           O  
HETATM   21  C5  UNL     1      -1.533  -0.394  -0.482  1.00  0.00           C  
HETATM   22  O14 UNL     1      -1.952  -1.504   0.207  1.00  0.00           O  
HETATM   23  P4  UNL     1      -3.514  -1.981  -0.121  1.00  0.00           P  
HETATM   24  O15 UNL     1      -4.024  -1.461  -1.454  1.00  0.00           O  
HETATM   25  O16 UNL     1      -3.578  -3.682  -0.225  1.00  0.00           O  
HETATM   26  O17 UNL     1      -4.594  -1.545   1.125  1.00  0.00           O  
HETATM   27  C6  UNL     1      -0.337  -0.715  -1.308  1.00  0.00           C  
HETATM   28  O18 UNL     1      -0.169   0.219  -2.351  1.00  0.00           O  
HETATM   29  H1  UNL     1       1.633  -4.965  -0.001  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.036  -1.715  -1.497  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.777  -0.736  -1.290  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.954  -0.353   1.217  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.428   1.596   2.884  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.869   3.916   0.478  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.404  -0.959   1.585  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.125   0.098   3.319  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.087   0.985   1.099  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.496   4.339  -1.905  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.141   5.206   0.654  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.323   0.017  -1.165  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.286  -4.001  -1.114  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.370  -2.162   1.072  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.554  -1.688  -1.839  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.642   0.018  -2.869  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   29
CONECT    4   30
CONECT    5    6
CONECT    6    7   27   31
CONECT    7    8   13   32
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   33
CONECT   12   34
CONECT   13   14   15   35
CONECT   14   36
CONECT   15   16   21   37
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   38
CONECT   20   39
CONECT   21   22   27   40
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   41
CONECT   26   42
CONECT   27   28   43
CONECT   28   44
END

HMDB0001187
     RDKit          3D
D-myo-Inositol 1,3,4,6-tetrakisphosphate
 44 44  0  0  0  0  0  0  0  0999 V2000
    2.0292   -3.1993   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -3.0184   -0.8395 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4972   -4.5163   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -2.0808   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -2.2101   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -0.8907   -0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1481    0.0605    0.5656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4383    1.3470    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.9010    0.7171 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0369    0.9389    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    2.2059    2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    3.3603   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    0.1123    1.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    0.7793    2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    0.6998    0.5396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7379    1.7880   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    3.1690    0.0149 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8496    2.9266    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    3.7294   -1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    4.3669    0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -0.3943   -0.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9515   -1.5037    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -1.9814   -0.1208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0241   -1.4608   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -3.6815   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943   -1.5455    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.7150   -1.3078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1694    0.2187   -2.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -4.9652   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   -1.7152   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.7359   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.3531    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.5957    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    3.9162    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.9588    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    0.0976    3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    0.9852    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955    4.3394   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    5.2056    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.0170   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -4.0012   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.1623    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.6885   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    0.0175   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 27  6  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  6
  7 32  1  1
 11 33  1  0
 12 34  1  0
 13 35  1  1
 14 36  1  0
 15 37  1  1
 19 38  1  0
 20 39  1  0
 21 40  1  6
 25 41  1  0
 26 42  1  0
 27 43  1  6
 28 44  1  0
M  END

Synonyms

Value	Source
1D-Myo-inositol 1,3,4,6-tetrakisphosphate	ChEBI
Inositol 1,3,4,6-tetrakisphosphate	ChEBI
Inositol-1,3,4,6-tetrakisphosphate	ChEBI
Inositol-1,3,4,6-tetraphosphate	ChEBI
Ins-1,3,4,6-P4	ChEBI
Myo-inositol-1,3,4,6-tetrakisphosphate	ChEBI
1D-Myo-inositol 1,3,4,6-tetrakisphosphoric acid	Generator
Inositol 1,3,4,6-tetrakisphosphoric acid	Generator
Inositol-1,3,4,6-tetrakisphosphoric acid	Generator
Inositol-1,3,4,6-tetraphosphoric acid	Generator
Myo-inositol-1,3,4,6-tetrakisphosphoric acid	Generator
D-Myo-inositol 1,3,4,6-tetrakisphosphoric acid	Generator
D-Myo-inositol 1,3,4,5-tetrakis-*phosphate potass	HMDB
D-Myo-inositol-1,3,4,5-tetrakisphosphate octapotassium salt	HMDB
Inositol 1,3,4,6-tetrakis(phosphate)	HMDB
Inositol 1,3,4,6-tetraphosphate	HMDB
Ins(1,3,4,6)P4	HMDB
D-Myo-inositol 1,3,4,6-tetraphosphate	HMDB
D-myo-Inositol 1,3,4,6-tetrakisphosphate	ChEBI
D-myo-Inositol (1,3,4,6)-tetrakisphosphate	HMDB

Molecular Formula

C₆H₁₆O₁₈P₄

Average Mass

500.0755

Monoisotopic Mass

499.928709756

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](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)5(23-27(15,16)17)2(8)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+

InChI Key

ZAWIXNGTTZTBKV-JMVOWJSSSA-N

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:16155 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.5 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	-4.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.35	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	33.68 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9130200000-72a8edec18faf8e95f8e	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-006t-8714394000-de66a4c41082c3293325	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3000490000-928166c23ec83db57e33	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-3001890000-c68d476bcc2e35c523ba	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-6129000000-c6bd3f736cfac8d67b21	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-4000900000-4a9f3e003f338f491753	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000300000-46dfa53774ee48631c2d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-d6c1739743ae930182a9	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000190000-0b94f644b1d50a849c1c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000490000-d8ea5bdd4162c42be27d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-08da9faffb9fd54b245e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-43744c672ffce8e5f032	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0032-3000900000-57364afe1c2a5bb935e9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-6f311a985bc6bd348fa8	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Nucleus

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0194175	Inositol-tetrakisphosphate 1-kinase	Unknown	Q13572	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001659	1D-Myo-inositol 1,3,4,6-tetrakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	inositol polyphosphate multikinase	VMH	12027805 12223481 2906139
MMDBr0001662	Inositol 1,3,4-trisphosphate	1D-Myo-inositol 1,3,4,6-tetrakisphosphate	Not Available	VMH	2906139
MMDBr0010382	1D-Myo-inositol 1,3,4,6-tetrakisphosphate	Inositol 1,3,4,5,6-pentakisphosphate	inositol polyphosphate multikinase	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001187

DrugBank ID

DB04300

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022475

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

6066

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

16155

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Irvine RF, Moor RM, Pollock WK, Smith PM, Wreggett KA: Inositol phosphates: proliferation, metabolism and function. Philos Trans R Soc Lond B Biol Sci. 1988 Jul 26;320(1199):281-98. doi: 10.1098/rstb.1988.0077. [PubMed:2906139 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 1D-Myo-inositol 1,3,4,6-tetrakisphosphate (MMDBc0047779)

MOL for #<Metabolite:0x00007fecf0e09770>

3D MOL for #<Metabolite:0x00007fecf0e09770>

3D SDF for #<Metabolite:0x00007fecf0e09770>

3D-SDF for #<Metabolite:0x00007fecf0e09770>

PDB for #<Metabolite:0x00007fecf0e09770>

3D PDB for #<Metabolite:0x00007fecf0e09770>

SMILES for #<Metabolite:0x00007fecf0e09770>

INCHI for #<Metabolite:0x00007fecf0e09770>

Structure for #<Metabolite:0x00007fecf0e09770>

3D Structure for #<Metabolite:0x00007fecf0e09770>