Molecule FYI-1002103

A

Molecule Summary:

ID: FYI-1002103
Names:
InChIKey: XDUJDIOJSTWNAE-UHFFFAOYSA-B
SMILES: O=P5(O[Ca]OP1(=O)O[Ca]OP2(O)(O[Ca]O1)O[Ca]O2)O[Ca]OP(=O)(O[Ca]OP3(=O)O[Ca]OP4(O)(O[Ca]O3)O[Ca]O4)O[Ca]O5

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

Molecule ID: FYI-1002103 Edit

Molecule Structure InChIKey: XDUJDIOJSTWNAE-UHFFFAOYSA-B

Molecule Structure SMILES String: O=P5(O[Ca]OP1(=O)O[Ca]OP2(O)(O[Ca]O1)O[Ca]O2)O[Ca]OP(=O)(O[Ca]OP3(=O)O[Ca]OP4(O)(O[Ca]O3)O[Ca]O4)O[Ca]O5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002103
FYIcenter.com

 42 46  0  0  0  0  0  0  0  0999 V2000
   18.3101    0.7231    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   19.6899    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7939    1.3886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1542    0.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4983    0.4045    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   22.1382    1.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8976    2.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9756    2.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1284    3.8724    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   18.7487    4.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6446    3.2069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4630    1.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3964    2.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4394    3.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2343    3.2069    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   14.0290    3.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    3.2069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7197    4.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400    3.8724    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    9.4928    2.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745    1.3886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692    0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3886    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    1.3886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    2.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    3.8724    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    4.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    3.2069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1909    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    2.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    1.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    0.7231    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7785    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1583    0.7231    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   13.0054    1.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0720    2.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 29  1  0  0  0  0
 33 29  1  0  0  0  0
 34 29  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 25  1  0  0  0  0
 37 25  2  0  0  0  0
 38 21  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 17  1  0  0  0  0
 41 21  2  0  0  0  0
 42 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002103-3D
FYIcenter.com

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.4250   -0.0279    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -0.0147   -0.0692 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.4752    1.4848    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142    1.4680   -0.4145 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.4511   -1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451   -0.0675   -1.2620 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7160    0.3307   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898   -0.7793   -1.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9787   -2.7761   -2.5292 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.7805   -1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9881   -3.6683   -0.0957 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3927   -2.9034   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5330   -3.1261    0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8634   -1.0180    0.8276 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    9.0306    0.2333    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   -5.2814   -0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796   -4.7721   -0.2157 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -2.8107    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    0.3006   -1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    2.6256   -1.6177 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    4.2524   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    3.8530    1.7029 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.5041    5.2102    2.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    3.3663    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    4.1687    4.6070 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    5.1468    6.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    5.3185    8.0511 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    4.3257    7.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    4.4499    8.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    2.5434    7.0065 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    2.2067    6.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    1.5255    7.4243 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    0.1485    8.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    0.3893    7.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    1.8724    9.1270 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    4.2416    9.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    1.1595    5.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    2.0179    7.3963 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    2.8763    9.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.8015    2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.5340    2.2592 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -1.0673    0.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8346   -1.9713   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.2063    9.2504 H   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 19  1  0  0  0  0
  2 42  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  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 36  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 32 39  1  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2440👍, 0💬