Molecule FYI-1002100

A

Molecule Summary:

ID: FYI-1002100
Names:
InChIKey: XYJRXVWERLGGKC-UHFFFAOYSA-D
SMILES: [OH-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-]

Received at FYIcenter.com on: 2023-01-29

Molecule ID: FYI-1002100 Edit

Molecule Structure InChIKey: XYJRXVWERLGGKC-UHFFFAOYSA-D

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002100
FYIcenter.com

 21 12  0  0  0  0  0  0  0  0999 V2000
    6.3136    0.9150    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9803    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.1503    4.4561    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.1478   11.5878    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.3136    9.6399    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.3136    3.0151    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.3647    8.9122    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2646    7.8397    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    6.5242    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7434    9.1554    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6433    8.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    2.3880    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4149    1.3155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8938    2.6311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7936    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136    7.5399    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0137    6.3275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136    5.1151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7137    7.5399    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4137    6.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002100-3D
FYIcenter.com

 22 13  0  0  0  0  0  0  0  0999 V2000
   -0.9913   -1.1436   -1.1593 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0802   -0.4885    4.7230 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.5319   -2.3857 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.3165    6.2254   -0.9460 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.0961   -2.3034    0.5129 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.1398   -3.3144   -2.2366 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.2936   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -1.4748   -0.0568 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    0.0241   -0.2684 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1460   -1.9209    1.3445 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0353   -1.8883   -0.3879 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3499    4.2206   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    2.7069   -1.1373 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    1.7983   -1.7336 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9056    2.5240    0.3586 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0268    2.5699   -1.9243 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.2952    1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -0.3677    1.6357 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -0.9420    0.4948 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3338    1.0156    1.2268 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6507   -0.3403    2.9783 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1609   -1.6007   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

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2023-02-19, 1250👍, 0💬