Molecule FYI-1002599

A

Molecule Summary:

ID: FYI-1002599
Names: N-ACETYLMURAMIC ACID 6-PHOSPHATE;
InChIKey: NMEMTQKUEVNSPV-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O)C

Received at FYIcenter.com on: 2023-04-11

Molecule ID: FYI-1002599 Edit

Molecule Names: N-ACETYLMURAMIC ACID 6-PHOSPHATE;

Molecule Structure InChIKey: NMEMTQKUEVNSPV-MKFCKLDKSA-N

Molecule Structure SMILES String: CC(C(=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002599
FYIcenter.com

 44 44  0     1  0  0  0  0  0999 V2000
    2.8660    3.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 14  3  1  1  0  0  0
 20  3  1  1  0  0  0
 16  4  1  6  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 23  2  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 15 13  1  6  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  1  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002599-3D
FYIcenter.com

 44 44  0     1  0  0  0  0  0999 V2000
    5.4090   -0.0554    0.0564 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    1.2414   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -1.0050   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -2.3181   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.7080    1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    0.2021    0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    3.3961   -1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -2.9381    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -0.7207    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -1.6403    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.0554   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    0.8238    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    1.6820    0.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.3945   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0489    1.1198   -0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3660   -0.9548   -0.4164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4921   -0.1561    0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1325    1.8041    0.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8702   -0.5860   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -2.1995   -0.2974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8995    2.7761   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -3.1312   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -1.8480    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    3.1390    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.6049    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    1.3013   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.9404   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.2937    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.8692    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.4201   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445   -1.6448   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    1.2809    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -2.3364    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -2.7105    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    2.4607    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -3.3387   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -4.0817   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.6736   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    3.2410    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    4.0905   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    2.3598   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610   -2.7055    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4806   -2.0349    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    0.0027   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 23  2  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-17, 410👍, 0💬