KEGG   COMPOUND: C21483
Entry
C21483                      Compound                               

Name
1-Octadecanoyl-2-(15S-hydroperoxy-5Z,8Z,11Z,13E-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine;
18:0/15-HpETE-PE
Formula
C43H78NO10P
Exact mass
799.5363
Mol weight
800.0539
Structure
Pathway
map04216  Ferroptosis
Other DBs
PubChem: 329970435
LinkDB
KCF data

ATOM        55
            1   C1c C    15.5097  -26.8522
            2   C1b C    15.5097  -28.2545
            3   C1b C    14.2477  -26.1511
            4   O7a O    16.7017  -26.1511
            5   O2b O    16.7017  -28.9556
            6   O7a O    14.2477  -24.7488
            7   C7a C    16.7017  -24.7488
            8   P1b P    18.1039  -28.9556
            9   C7a C    13.0558  -24.0477
            10  O6a O    15.5097  -24.0477
            11  C1b C    17.8935  -24.0477
            12  O2b O    19.5062  -28.9556
            13  O1c O    18.1039  -27.5534
            14  O1c O    18.1039  -30.3579
            15  O6a O    11.8638  -24.7488
            16  C1b C    13.0558  -22.6454
            17  C1b C    20.2073  -30.1475
            18  C1b C    21.6096  -30.1475
            19  N1a N    22.3108  -31.3395
            20  C1b C    14.2477  -21.9443
            21  C1b C    15.5097  -22.6454
            22  C1b C    16.7017  -21.9443
            23  C1b C    17.8935  -22.6454
            24  C1b C    19.1556  -21.9443
            25  C1b C    20.3475  -22.6454
            26  C1b C    21.5395  -21.9443
            27  C1b C    22.8015  -22.6454
            28  C1b C    23.9935  -21.9443
            29  C1b C    25.1853  -22.6454
            30  C1b C    26.3773  -21.9443
            31  C1b C    27.6393  -22.6454
            32  C1b C    28.8313  -21.9443
            33  C1b C    30.0232  -22.6454
            34  C2b C    25.3957  -24.7488
            35  C2b C    26.7980  -24.7488
            36  C1b C    24.2038  -24.0477
            37  C1b C    27.9899  -24.0477
            38  C2b C    22.9418  -24.7488
            39  C2b C    29.2519  -24.7488
            40  C2b C    21.5395  -24.7488
            41  C2b C    30.6542  -24.7488
            42  C1b C    20.3475  -24.0477
            43  C2b C    31.8461  -24.0477
            44  C1b C    19.1556  -24.7488
            45  C2b C    33.0380  -24.7488
            46  C1c C    34.4403  -24.7488
            47  C1b C    35.7024  -24.0477
            48  C1b C    36.8943  -24.7488
            49  C1b C    38.0862  -24.0477
            50  C1b C    39.2781  -24.7488
            51  C1a C    40.5402  -24.0477
            52  C1b C    31.2433  -21.9542
            53  C1a C    32.4265  -22.6504
            54  O2a O    34.7972  -26.1250
            55  O1a O    36.1360  -26.4952
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   34  35 2
            34   34  36 1
            35   35  37 1
            36   36  38 1
            37   37  39 1
            38   38  40 2
            39   39  41 2
            40   40  42 1
            41   41  43 1
            42   42  44 1
            43   43  45 2
            44   44  11 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   33  52 1
            52   52  53 1
            53   46  54 1 #Down
            54   54  55 1

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