Molecule FYI-1014100

A

Molecule Summary:

ID: FYI-1014100
Names:
InChIKey: DJKQEWCMMSOPGP-UHFFFAOYSA-D
SMILES: [O-]c1ccccc1.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]

Received at FYIcenter.com on: 2025-03-01

Molecule ID: FYI-1014100 Edit

Molecule Structure InChIKey: DJKQEWCMMSOPGP-UHFFFAOYSA-D

Molecule Structure SMILES String: [O-]c1ccccc1.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]

Download SDF Download SVG Structure in 2D SDF:

FYI-1014100
FYIcenter.com

 27 19  0  0  0  0  0  0  0  0999 V2000
    0.8875    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000   10.8249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    9.6124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.6124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4616    6.9302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3616    8.0027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7403    7.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    8.2457    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8828    9.3182    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3113    0.4060    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2111    1.4784    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5899    1.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    1.7215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7323    2.7940    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.1000   12.9249    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    8.2474   11.3863    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    7.0970    4.8621    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.4767   10.0407    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014100-3D
FYIcenter.com

 32 24  0  0  0  0  0  0  0  0999 V2000
   -2.3035    0.0169    1.6425 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.0406    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    1.0484   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    1.1202   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    0.0217   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885   -1.1661   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.1961    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    2.4421   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    2.2667   -0.6008 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    1.9348   -1.8523 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0365    3.6006    0.0230 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6901    1.2428    0.5050 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4855   -2.0086   -3.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -2.1729   -2.1779 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -3.2061   -1.0347 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8884   -2.6073   -2.9994 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9252   -0.8591   -1.4591 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.7642    3.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -0.4848    2.4177 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.7252    1.6201 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0486    0.7291    1.5743 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5227   -0.0740    3.4424 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6274    4.6239    1.1354 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -4.1347   -1.3461    2.3286 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.3694   -3.4980    1.0317 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.6853   -1.3592   -5.1879 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.0117    1.5043    2.1331 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.9430    1.9368   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    2.0473   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    0.1160   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -2.0639   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -2.1495    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 1027👍, 0💬