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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:04:41 UTC

Update Date

2021-09-14 15:44:48 UTC

HMDB ID

HMDB0060870

Secondary Accession Numbers

HMDB60870

Metabolite Identification

Common Name

RPR112698

Description

RPR112698 is a metabolite of cabazitaxel. Cabazitaxel (previously XRP-6258, trade name Jevtana) is a semi-synthetic derivative of a natural taxoid. It was developed by Sanofi-Aventis and was approved by the U.S. Food and Drug Administration (FDA) for the treatment of hormone-refractory prostate cancer on June 17, 2010. It is a microtubule inhibitor. Cabazitaxel in combination with prednisone is a treatment option for hormone-refractory prostate cancer following or during docetaxel-based treatment. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 07041312042D          

 59 64  0  0  1  0            999 V2000
    2.5088    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -0.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4728   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -1.1468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9262   -1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -1.3040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6817   -2.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -1.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4412   -2.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -2.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -4.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825   -2.0994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8012   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0035   -1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9711    0.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8170    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -2.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -3.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -3.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -2.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -2.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3263   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -2.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9023   -3.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024   -3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -3.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -4.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -4.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -4.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  9 37  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
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 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
M  END

HMDB0060870
     RDKit          3D
RPR112698
114119  0  0  0  0  0  0  0  0999 V2000
   -2.6368   -4.1029    3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -2.7517    3.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -2.3892    2.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6725   -1.5326    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131   -2.3531    2.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.2926    1.9383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7351    0.1343    3.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    0.9054    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.9306    0.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0807    0.5572   -1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    1.2531   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    2.3276   -2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    0.7185   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -0.4368   -3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.8936   -4.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.1982   -5.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.9653   -5.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    1.4081   -4.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.2570    0.6926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7175    0.3562    2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.7436    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -0.1994    1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9086   -0.5419    1.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -0.1651    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.5585    3.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -0.5087    1.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2080    0.1151    2.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    0.0023    0.6648 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4096   -0.3512    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    0.6443    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763    1.8541    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    0.3316    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824    1.2222   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024    0.4720   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    2.3912    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635    1.7750   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -0.7866   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -2.1373   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -2.9252   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -2.3111   -2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -0.9601   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -0.1644   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -1.3550    2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -2.1364    3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -1.7121    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8176    1.9045    0.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3708    3.3721   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0450   -1.8879    1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -4.3599    3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -4.2723    4.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -4.7128    3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -3.3268    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    0.1103    3.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    1.0368    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910   -0.7194    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.4901    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.9992    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -0.9840   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -1.7994   -4.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -0.5428   -6.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    1.5148   -6.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    2.3296   -4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    1.1547    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    1.8020    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8694    1.0760    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -1.3281    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7221    0.8610    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6175    0.6435   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093   -0.6061    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    2.1250    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9540    2.6527    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6118    2.3335   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616    2.5063   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6469    0.9391   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3223   -3.9607   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -2.9255   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.5175   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.8842   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.9551    3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -1.7731    4.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -3.2291    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -1.5219   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56110  1  6
 57111  1  0
 57112  1  0
 58113  1  6
 59114  1  0
M  END

  Mrv0541 07041312042D          

 59 64  0  0  1  0            999 V2000
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  3 31  1  0  0  0  0
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 34 35  1  0  0  0  0
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  9 37  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  6  0  0  0
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 54 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060870

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34?,36-,42+,43-,44+/m0/s1

> <INCHI_KEY>
KWXAADKMZIJIMH-JWMHMURQSA-N

> <FORMULA>
C44H55NO14

> <MOLECULAR_WEIGHT>
821.9058

> <EXACT_MASS>
821.362255473

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
84.04081469664443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.559917458666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.141228255879412

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.96431272694536

> <JCHEM_PKA_STRONGEST_BASIC>
-3.04815020821621

> <JCHEM_POLAR_SURFACE_AREA>
213.44999999999996

> <JCHEM_REFRACTIVITY>
208.65290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060870
     RDKit          3D
RPR112698
114119  0  0  0  0  0  0  0  0999 V2000
   -2.6368   -4.1029    3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -2.7517    3.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -2.3892    2.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6725   -1.5326    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131   -2.3531    2.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.2926    1.9383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7351    0.1343    3.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    0.9054    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.9306    0.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0807    0.5572   -1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    1.2531   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    2.3276   -2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    0.7185   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -0.4368   -3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.8936   -4.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.1982   -5.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.9653   -5.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    1.4081   -4.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.2570    0.6926 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6112   -0.1994    1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0289   -0.1651    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.5585    3.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2080    0.1151    2.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    0.0023    0.6648 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4096   -0.3512    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    0.6443    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763    1.8541    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    0.3316    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824    1.2222   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024    0.4720   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5635    1.7750   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -0.7866   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -2.1373   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -2.9252   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -2.3111   -2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -0.9601   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -0.1644   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -1.3550    2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -2.1364    3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -1.7121    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -1.1625    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -1.7492   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -1.6176   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    1.9045    0.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6183    2.4333   -0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0575    3.8238   -2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453    3.8731   -0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5877   -0.6325    1.1688 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8579   -4.7128    3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -3.3268    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3910   -0.7194    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.4901    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.9992    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -0.9840   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -1.7994   -4.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -0.5428   -6.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    1.5148   -6.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    2.3296   -4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    1.1547    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    1.8020    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.9415   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    0.4144    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -1.5923    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -0.4461    3.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    1.0760    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -1.3281    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7221    0.8610    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6175    0.6435   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093   -0.6061    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    2.1250    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9540    2.6527    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3771    3.3039    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    2.3335   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616    2.5063   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6469    0.9391   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -2.5925    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -3.9607   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -2.9255   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.5175   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.8842   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.9551    3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -1.7731    4.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -3.2291    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -1.5219   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -2.8776   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.6458   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -2.2318   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -2.4061    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.8617   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863    2.9484   -3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    4.5502   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533    4.2960   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    4.0969    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    3.0991    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    1.7990    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -0.0924    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9440    0.3130    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -0.4115    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8171   -2.4480    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       4.683   1.642   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.556   0.592   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.901  -0.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.749  -1.546   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.081  -1.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.611   0.279   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.213  -2.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.729  -2.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.073  -2.434   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.139  -3.973   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.640  -2.902   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.557  -4.439   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.184  -5.136   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.893  -4.296   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.101  -6.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.391  -7.515   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.308  -9.053   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.935  -9.750   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.645  -8.909   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.727  -7.371   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.261  -2.603   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.061  -3.919   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.096  -5.459   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.635  -5.424   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.600  -3.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.340  -2.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.540  -1.217   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.279   0.133   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.000  -1.252   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.125   0.283   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.671  -1.004   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.854   0.525   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.583  -4.351   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.218  -5.847   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.331  -6.911   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.740  -6.280   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.095  -0.200   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.413   1.307   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.259   1.093   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.305  -2.397   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.843  -3.840   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.862  -5.027   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.361  -4.096   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.342  -2.909   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.899  -5.539   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -5.418  -5.795   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -6.399  -4.608   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.861  -3.165   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.917  -4.864   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.455  -6.307   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.992  -7.750   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.898  -5.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.012  -6.845   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.918  -6.726   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.399  -6.470   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.418  -7.657   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.956  -9.100   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.474  -9.356   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.455  -8.169   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   37                                             
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   11   22   29                                                  
CONECT   22   21   23   25   33                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   22   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    3   32                                                  
CONECT   32   31                                                            
CONECT   33   22   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    9    4   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    7   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54   45   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0060870
HETATM    1  C1  UNL     1      -2.637  -4.103   3.809  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.332  -2.752   3.597  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.357  -2.389   2.314  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.672  -1.533   2.217  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.513  -2.353   2.542  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.294  -0.293   1.938  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.735   0.134   3.387  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.799   0.905   1.277  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.672   0.931   0.279  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.081   0.557  -1.032  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.852   1.253  -2.181  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.199   2.328  -2.143  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.382   0.719  -3.438  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.116  -0.437  -3.541  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.595  -0.894  -4.768  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.347  -0.198  -5.927  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.609   0.965  -5.836  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.138   1.408  -4.605  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.433   0.257   0.693  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.717   0.356   2.121  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.075   0.744   0.816  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.611  -0.199   1.829  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.909  -0.542   1.515  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.029  -0.165   2.240  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.750   0.558   3.253  1.00  0.00           O  
HETATM   26  C19 UNL     1       4.423  -0.509   1.962  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.208   0.115   2.972  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.982   0.002   0.665  1.00  0.00           C  
HETATM   29  N1  UNL     1       6.410  -0.351   0.567  1.00  0.00           N  
HETATM   30  C21 UNL     1       7.399   0.644   0.290  1.00  0.00           C  
HETATM   31  O9  UNL     1       7.076   1.854   0.119  1.00  0.00           O  
HETATM   32  O10 UNL     1       8.743   0.332   0.199  1.00  0.00           O  
HETATM   33  C22 UNL     1       9.782   1.222  -0.067  1.00  0.00           C  
HETATM   34  C23 UNL     1      11.102   0.472  -0.066  1.00  0.00           C  
HETATM   35  C24 UNL     1       9.861   2.391   0.865  1.00  0.00           C  
HETATM   36  C25 UNL     1       9.563   1.775  -1.483  1.00  0.00           C  
HETATM   37  C26 UNL     1       4.333  -0.787  -0.445  1.00  0.00           C  
HETATM   38  C27 UNL     1       4.607  -2.137  -0.507  1.00  0.00           C  
HETATM   39  C28 UNL     1       4.071  -2.925  -1.511  1.00  0.00           C  
HETATM   40  C29 UNL     1       3.258  -2.311  -2.442  1.00  0.00           C  
HETATM   41  C30 UNL     1       2.994  -0.960  -2.365  1.00  0.00           C  
HETATM   42  C31 UNL     1       3.519  -0.164  -1.373  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.263  -1.355   2.251  1.00  0.00           C  
HETATM   44  C33 UNL     1       0.032  -2.136   3.453  1.00  0.00           C  
HETATM   45  C34 UNL     1      -1.340  -1.712   1.604  1.00  0.00           C  
HETATM   46  C35 UNL     1      -1.344  -1.163   0.200  1.00  0.00           C  
HETATM   47  C36 UNL     1      -2.410  -1.749  -0.594  1.00  0.00           C  
HETATM   48  C37 UNL     1      -0.084  -1.618  -0.456  1.00  0.00           C  
HETATM   49  C38 UNL     1      -4.818   1.905   0.812  1.00  0.00           C  
HETATM   50  O11 UNL     1      -4.618   2.433  -0.501  1.00  0.00           O  
HETATM   51  C39 UNL     1      -5.371   3.372  -1.114  1.00  0.00           C  
HETATM   52  C40 UNL     1      -5.058   3.824  -2.484  1.00  0.00           C  
HETATM   53  O12 UNL     1      -6.345   3.873  -0.531  1.00  0.00           O  
HETATM   54  C41 UNL     1      -5.057   3.090   1.728  1.00  0.00           C  
HETATM   55  O13 UNL     1      -6.410   2.774   1.811  1.00  0.00           O  
HETATM   56  C42 UNL     1      -6.250   1.646   1.014  1.00  0.00           C  
HETATM   57  C43 UNL     1      -6.679   0.333   1.569  1.00  0.00           C  
HETATM   58  C44 UNL     1      -5.588  -0.632   1.169  1.00  0.00           C  
HETATM   59  O14 UNL     1      -6.045  -1.888   1.268  1.00  0.00           O  
HETATM   60  H1  UNL     1      -3.648  -4.360   3.443  1.00  0.00           H  
HETATM   61  H2  UNL     1      -2.652  -4.272   4.905  1.00  0.00           H  
HETATM   62  H3  UNL     1      -1.858  -4.713   3.335  1.00  0.00           H  
HETATM   63  H4  UNL     1      -2.600  -3.327   1.709  1.00  0.00           H  
HETATM   64  H5  UNL     1      -3.776   0.110   3.961  1.00  0.00           H  
HETATM   65  H6  UNL     1      -5.269   1.037   3.442  1.00  0.00           H  
HETATM   66  H7  UNL     1      -5.391  -0.719   3.706  1.00  0.00           H  
HETATM   67  H8  UNL     1      -3.309   1.490   2.157  1.00  0.00           H  
HETATM   68  H9  UNL     1      -2.350   1.999   0.157  1.00  0.00           H  
HETATM   69  H10 UNL     1      -4.316  -0.984  -2.630  1.00  0.00           H  
HETATM   70  H11 UNL     1      -5.167  -1.799  -4.819  1.00  0.00           H  
HETATM   71  H12 UNL     1      -4.716  -0.543  -6.900  1.00  0.00           H  
HETATM   72  H13 UNL     1      -3.413   1.515  -6.750  1.00  0.00           H  
HETATM   73  H14 UNL     1      -2.569   2.330  -4.630  1.00  0.00           H  
HETATM   74  H15 UNL     1      -1.375   1.155   2.512  1.00  0.00           H  
HETATM   75  H16 UNL     1      -0.127   1.802   1.247  1.00  0.00           H  
HETATM   76  H17 UNL     1       0.534   0.941  -0.070  1.00  0.00           H  
HETATM   77  H18 UNL     1       0.664   0.414   2.778  1.00  0.00           H  
HETATM   78  H19 UNL     1       4.636  -1.592   2.106  1.00  0.00           H  
HETATM   79  H20 UNL     1       5.190  -0.446   3.785  1.00  0.00           H  
HETATM   80  H21 UNL     1       4.869   1.076   0.550  1.00  0.00           H  
HETATM   81  H22 UNL     1       6.742  -1.328   0.699  1.00  0.00           H  
HETATM   82  H23 UNL     1      11.722   0.861   0.769  1.00  0.00           H  
HETATM   83  H24 UNL     1      11.618   0.644  -1.014  1.00  0.00           H  
HETATM   84  H25 UNL     1      10.909  -0.606   0.146  1.00  0.00           H  
HETATM   85  H26 UNL     1       9.542   2.125   1.911  1.00  0.00           H  
HETATM   86  H27 UNL     1      10.954   2.653   0.980  1.00  0.00           H  
HETATM   87  H28 UNL     1       9.377   3.304   0.497  1.00  0.00           H  
HETATM   88  H29 UNL     1       8.612   2.333  -1.555  1.00  0.00           H  
HETATM   89  H30 UNL     1      10.362   2.506  -1.739  1.00  0.00           H  
HETATM   90  H31 UNL     1       9.647   0.939  -2.207  1.00  0.00           H  
HETATM   91  H32 UNL     1       5.252  -2.593   0.248  1.00  0.00           H  
HETATM   92  H33 UNL     1       4.322  -3.961  -1.500  1.00  0.00           H  
HETATM   93  H34 UNL     1       2.848  -2.925  -3.213  1.00  0.00           H  
HETATM   94  H35 UNL     1       2.351  -0.517  -3.113  1.00  0.00           H  
HETATM   95  H36 UNL     1       3.347   0.884  -1.267  1.00  0.00           H  
HETATM   96  H37 UNL     1       1.134  -1.955   3.638  1.00  0.00           H  
HETATM   97  H38 UNL     1      -0.409  -1.773   4.391  1.00  0.00           H  
HETATM   98  H39 UNL     1       0.027  -3.229   3.303  1.00  0.00           H  
HETATM   99  H40 UNL     1      -2.196  -1.522  -1.688  1.00  0.00           H  
HETATM  100  H41 UNL     1      -2.217  -2.878  -0.588  1.00  0.00           H  
HETATM  101  H42 UNL     1      -3.441  -1.646  -0.448  1.00  0.00           H  
HETATM  102  H43 UNL     1      -0.263  -2.232  -1.404  1.00  0.00           H  
HETATM  103  H44 UNL     1       0.458  -2.406   0.155  1.00  0.00           H  
HETATM  104  H45 UNL     1       0.579  -0.862  -0.848  1.00  0.00           H  
HETATM  105  H46 UNL     1      -5.186   2.948  -3.158  1.00  0.00           H  
HETATM  106  H47 UNL     1      -5.845   4.550  -2.851  1.00  0.00           H  
HETATM  107  H48 UNL     1      -4.053   4.296  -2.551  1.00  0.00           H  
HETATM  108  H49 UNL     1      -4.859   4.097   1.268  1.00  0.00           H  
HETATM  109  H50 UNL     1      -4.482   3.099   2.674  1.00  0.00           H  
HETATM  110  H51 UNL     1      -6.880   1.799   0.083  1.00  0.00           H  
HETATM  111  H52 UNL     1      -7.609  -0.092   1.075  1.00  0.00           H  
HETATM  112  H53 UNL     1      -6.944   0.313   2.634  1.00  0.00           H  
HETATM  113  H54 UNL     1      -5.388  -0.411   0.095  1.00  0.00           H  
HETATM  114  H55 UNL     1      -5.817  -2.448   0.493  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4   45   63
CONECT    4    5    5    6
CONECT    6    7    8   58
CONECT    7   64   65   66
CONECT    8    9   49   67
CONECT    9   10   19   68
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   69
CONECT   15   16   16   70
CONECT   16   17   71
CONECT   17   18   18   72
CONECT   18   73
CONECT   19   20   21   46
CONECT   20   74
CONECT   21   22   75   76
CONECT   22   23   43   77
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28   78
CONECT   27   79
CONECT   28   29   37   80
CONECT   29   30   81
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   35   36
CONECT   34   82   83   84
CONECT   35   85   86   87
CONECT   36   88   89   90
CONECT   37   38   38   42
CONECT   38   39   91
CONECT   39   40   40   92
CONECT   40   41   93
CONECT   41   42   42   94
CONECT   42   95
CONECT   43   44   45   45
CONECT   44   96   97   98
CONECT   45   46
CONECT   46   47   48
CONECT   47   99  100  101
CONECT   48  102  103  104
CONECT   49   50   54   56
CONECT   50   51
CONECT   51   52   53   53
CONECT   52  105  106  107
CONECT   54   55  108  109
CONECT   55   56
CONECT   56   57  110
CONECT   57   58  111  112
CONECT   58   59  113
CONECT   59  114
END

HMDB0060870
     RDKit          3D
RPR112698
114119  0  0  0  0  0  0  0  0999 V2000
   -2.6368   -4.1029    3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -2.7517    3.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -2.3892    2.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6725   -1.5326    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131   -2.3531    2.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.2926    1.9383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7351    0.1343    3.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    0.9054    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.9306    0.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0807    0.5572   -1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    1.2531   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    2.3276   -2.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    0.7185   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -0.4368   -3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.8936   -4.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.1982   -5.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.9653   -5.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    1.4081   -4.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.2570    0.6926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7175    0.3562    2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.7436    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -0.1994    1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9086   -0.5419    1.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -0.1651    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.5585    3.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -0.5087    1.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2080    0.1151    2.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    0.0023    0.6648 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4096   -0.3512    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    0.6443    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763    1.8541    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    0.3316    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824    1.2222   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024    0.4720   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    2.3912    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635    1.7750   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -0.7866   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -2.1373   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -2.9252   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -2.3111   -2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -0.9601   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -0.1644   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -1.3550    2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -2.1364    3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -1.7121    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -1.1625    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -1.7492   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -1.6176   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    1.9045    0.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6183    2.4333   -0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708    3.3721   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    3.8238   -2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453    3.8731   -0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    3.0897    1.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    2.7743    1.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2499    1.6464    1.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6788    0.3331    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -0.6325    1.1688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0450   -1.8879    1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -4.3599    3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -4.2723    4.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -4.7128    3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -3.3268    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    0.1103    3.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    1.0368    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910   -0.7194    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.4901    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.9992    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -0.9840   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -1.7994   -4.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -0.5428   -6.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    1.5148   -6.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    2.3296   -4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    1.1547    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    1.8020    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.9415   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    0.4144    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -1.5923    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -0.4461    3.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    1.0760    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -1.3281    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7221    0.8610    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6175    0.6435   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093   -0.6061    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    2.1250    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9540    2.6527    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3771    3.3039    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    2.3335   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616    2.5063   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6469    0.9391   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -2.5925    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -3.9607   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -2.9255   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.5175   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.8842   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.9551    3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -1.7731    4.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -3.2291    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -1.5219   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -2.8776   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.6458   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -2.2318   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -2.4061    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.8617   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863    2.9484   -3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    4.5502   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533    4.2960   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    4.0969    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    3.0991    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    1.7990    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -0.0924    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9440    0.3130    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -0.4115    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8171   -2.4480    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  9 19  1  0
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 52105  1  0
 52106  1  0
 52107  1  0
 54108  1  0
 54109  1  0
 56110  1  6
 57111  1  0
 57112  1  0
 58113  1  6
 59114  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₅₅NO₁₄

Average Molecular Weight

821.9058

Monoisotopic Molecular Weight

821.362255473

IUPAC Name

(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

Traditional Name

(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34?,36-,42+,43-,44+/m0/s1

InChI Key

KWXAADKMZIJIMH-JWMHMURQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Cyclic alcohol
Carbamic acid ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Carbonic acid derivative
Oxetane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060870)

Organ

Kidney (HMDB: HMDB0060870)
Liver (HMDB: HMDB0060870)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060870)

Cellular substructure

Cytoplasm (HMDB: HMDB0060870)
Membrane (HMDB: HMDB0060870)

Source

Endogenous

Endogenous (HMDB: HMDB0060870)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0071 g/L	ALOGPS
logP	3.14	ALOGPS
logP	3.56	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	213.45 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	208.65 m³·mol⁻¹	ChemAxon
Polarizability	84.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	274.246	30932474
DeepCCS	[M-H]-	272.522	30932474
DeepCCS	[M-2H]-	306.556	30932474
DeepCCS	[M+Na]+	280.575	30932474
AllCCS	[M+H]+	277.1	32859911
AllCCS	[M+H-H2O]+	277.0	32859911
AllCCS	[M+NH4]+	277.2	32859911
AllCCS	[M+Na]+	277.2	32859911
AllCCS	[M-H]-	260.2	32859911
AllCCS	[M+Na-2H]-	265.0	32859911
AllCCS	[M+HCOO]-	270.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
RPR112698	CO[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1	5042.6	Standard polar	33892256
RPR112698	CO[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1	4477.1	Standard non polar	33892256
RPR112698	CO[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1	5085.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - RPR112698 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - RPR112698 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - RPR112698 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - RPR112698 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - RPR112698 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 10V, Positive-QTOF	splash10-0pxs-4430021930-3640a58ebccf3debff2e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 20V, Positive-QTOF	splash10-0a6r-7620050910-0a08512c695a4cb65ea7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 40V, Positive-QTOF	splash10-0a4i-3920220000-e45d7410160becbe9e4b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 10V, Negative-QTOF	splash10-05fs-5320050930-824f0f5c618f0495968e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 20V, Negative-QTOF	splash10-0ab9-9210180210-168776ae77d5ef6b1d28	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 40V, Negative-QTOF	splash10-0adi-9300060000-13ac669fd35aa70fe1fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 10V, Positive-QTOF	splash10-003r-0390120320-3a67b7f2747b4068b732	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 20V, Positive-QTOF	splash10-0a7i-1590112510-7f99b72a2f02e59ea0cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 40V, Positive-QTOF	splash10-06di-3910021100-96731c555225ce8f4db7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 10V, Negative-QTOF	splash10-05fr-8590151570-14719532de7ab3c4bfdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 20V, Negative-QTOF	splash10-00b9-6930124210-7f00dd14adf84d75d822	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RPR112698 40V, Negative-QTOF	splash10-004u-9600100010-cb8d82dcd9ea0304a7a0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8593430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10417998

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for RPR112698 (HMDB0060870)

MOL for HMDB0060870 (RPR112698)

3D MOL for HMDB0060870 (RPR112698)

3D SDF for HMDB0060870 (RPR112698)

3D-SDF for HMDB0060870 (RPR112698)

PDB for HMDB0060870 (RPR112698)

3D PDB for HMDB0060870 (RPR112698)

SMILES for HMDB0060870 (RPR112698)

INCHI for HMDB0060870 (RPR112698)

Structure for HMDB0060870 (RPR112698)

3D Structure for HMDB0060870 (RPR112698)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra